UCSF
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Analogs

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Popular Name: [(3R)-1-[(3S)-1-isopropylpyrrolidin-3-yl]pyrrolidin-3-yl]methanamine [(3R)-1-[(3S)-1-isopropylpyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.47 0.54 -43.53 3 3 1 34 212.361 3 ↓
Mid Mid (pH 6-8) 0.47 5.04 -101.03 4 3 2 35 213.369 3 ↓
Mid Mid (pH 6-8) 0.47 3.01 -84.99 4 3 2 35 213.369 3 ↓

Analogs

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Popular Name: [(3R)-1-[(3R)-1-isopropylpyrrolidin-3-yl]pyrrolidin-3-yl]methanamine [(3R)-1-[(3R)-1-isopropylpyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.47 0.61 -43.71 3 3 1 34 212.361 3 ↓
Mid Mid (pH 6-8) 0.47 5.07 -100.54 4 3 2 35 213.369 3 ↓
Mid Mid (pH 6-8) 0.47 3.03 -83.4 4 3 2 35 213.369 3 ↓

Analogs

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Popular Name: (2S)-1,1,1-trifluoro-3-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-2-ol (2S)-1,1,1-trifluoro-3-[(3R)-3-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 2.8 -35.12 2 3 1 28 253.288 4 ↓
Hi High (pH 8-9.5) 1.18 0.39 -2.75 1 3 0 27 252.28 4 ↓
Mid Mid (pH 6-8) 1.18 5.21 -110.04 3 3 2 29 254.296 4 ↓

Analogs

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Popular Name: (2S)-1,1,1-trifluoro-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-2-ol (2S)-1,1,1-trifluoro-3-[(3S)-3-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 2.76 -34.99 2 3 1 28 253.288 4 ↓
Hi High (pH 8-9.5) 1.18 0.37 -2.97 1 3 0 27 252.28 4 ↓
Mid Mid (pH 6-8) 1.18 5.18 -110.47 3 3 2 29 254.296 4 ↓

Analogs

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Popular Name: (2R)-1-methoxy-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-2-ol (2R)-1-methoxy-3-[(3S)-3-pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.23 3.76 -106.56 3 4 2 38 230.352 5 ↓
Mid Mid (pH 6-8) 0.23 1.37 -35.57 2 4 1 37 229.344 5 ↓
Mid Mid (pH 6-8) 0.23 1.23 -34.72 2 4 1 37 229.344 5 ↓

Analogs

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Popular Name: (2S)-1-methoxy-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-2-ol (2S)-1-methoxy-3-[(3S)-3-pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.23 4.03 -106.57 3 4 2 38 230.352 5 ↓
Mid Mid (pH 6-8) 0.23 1.64 -35.6 2 4 1 37 229.344 5 ↓
Mid Mid (pH 6-8) 0.23 1.52 -33.97 2 4 1 37 229.344 5 ↓

Analogs

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Popular Name: (3S)-1-[(3S)-3-(aminomethyl)-1-methyl-pyrrolidin-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(3S)-3-(aminomethyl)-1-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.48 -0.68 -32.47 3 4 1 37 227.376 3 ↓
Hi High (pH 8-9.5) -0.48 -2.38 -41.44 3 4 1 37 227.376 3 ↓
Mid Mid (pH 6-8) -0.48 2.61 -179.14 5 4 3 40 229.392 3 ↓

Analogs

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Popular Name: (3S)-1-[(3R)-3-(aminomethyl)-1-methyl-pyrrolidin-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(3R)-3-(aminomethyl)-1-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.48 0.1 -32.65 3 4 1 37 227.376 3 ↓
Hi High (pH 8-9.5) -0.48 -1.92 -43.09 3 4 1 37 227.376 3 ↓
Mid Mid (pH 6-8) -0.48 3 -176.1 5 4 3 40 229.392 3 ↓

Analogs

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Popular Name: (3S)-1-[(3S)-3-(aminomethyl)-1-isopropyl-pyrrolidin-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(3S)-3-(aminomethyl)-1-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.19 1.2 -31.43 3 4 1 37 255.43 4 ↓
Hi High (pH 8-9.5) 0.19 -0.96 -41.3 3 4 1 37 255.43 4 ↓
Mid Mid (pH 6-8) 0.19 3.83 -180.61 5 4 3 40 257.446 4 ↓

Analogs

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Popular Name: (3S)-1-[(3R)-3-(aminomethyl)-1-isopropyl-pyrrolidin-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(3R)-3-(aminomethyl)-1-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.19 1.2 -33.87 3 4 1 37 255.43 4 ↓
Hi High (pH 8-9.5) 0.19 -0.79 -41.21 3 4 1 37 255.43 4 ↓
Mid Mid (pH 6-8) 0.19 4.11 -182.16 5 4 3 40 257.446 4 ↓

Analogs

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Popular Name: (3R)-N,N-dimethyl-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-amine (3R)-N,N-dimethyl-1-[(3R)-pyrrol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.40 1.24 -32.22 2 3 1 20 184.307 2 ↓
Hi High (pH 8-9.5) 0.40 -1.37 -1.31 1 3 0 19 183.299 2 ↓
Mid Mid (pH 6-8) 0.40 0.36 -36.65 2 3 1 23 184.307 2 ↓

Analogs

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Popular Name: (3S)-N,N-dimethyl-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[(3R)-pyrrol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.40 1.25 -31.97 2 3 1 20 184.307 2 ↓
Hi High (pH 8-9.5) 0.40 -1.05 -1.4 1 3 0 19 183.299 2 ↓
Mid Mid (pH 6-8) 0.40 0.39 -36.74 2 3 1 23 184.307 2 ↓

Analogs

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Popular Name: (3R)-1-(6-chlorohexyl)-3-pyrrolidin-1-yl-pyrrolidine (3R)-1-(6-chlorohexyl)-3-pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 8.26 -32.33 1 2 1 8 259.845 7 ↓
Hi High (pH 8-9.5) 3.05 5.86 -2 0 2 0 6 258.837 7 ↓
Mid Mid (pH 6-8) 3.05 8.21 -35.19 1 2 1 8 259.845 7 ↓

Analogs

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Popular Name: (3S)-1-(6-chlorohexyl)-3-pyrrolidin-1-yl-pyrrolidine (3S)-1-(6-chlorohexyl)-3-pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 8.28 -32.21 1 2 1 8 259.845 7 ↓
Hi High (pH 8-9.5) 3.05 5.88 -2.13 0 2 0 6 258.837 7 ↓
Mid Mid (pH 6-8) 3.05 10.65 -105.38 2 2 2 9 260.853 7 ↓

Analogs

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Popular Name: (3R)-1-(3-chloropropyl)-3-pyrrolidin-1-yl-pyrrolidine (3R)-1-(3-chloropropyl)-3-pyrrol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 5.92 -33.48 1 2 1 8 217.764 4 ↓
Hi High (pH 8-9.5) 1.77 3.51 -1.93 0 2 0 6 216.756 4 ↓
Lo Low (pH 4.5-6) 1.77 8.28 -106.61 2 2 2 9 218.772 4 ↓

Analogs

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Popular Name: (3S)-1-(3-chloropropyl)-3-pyrrolidin-1-yl-pyrrolidine (3S)-1-(3-chloropropyl)-3-pyrrol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 5.93 -33.26 1 2 1 8 217.764 4 ↓
Hi High (pH 8-9.5) 1.77 3.54 -2.19 0 2 0 6 216.756 4 ↓
Lo Low (pH 4.5-6) 1.77 8.31 -106.93 2 2 2 9 218.772 4 ↓

Analogs

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Popular Name: (3R)-1-(3-bromopropyl)-3-pyrrolidin-1-yl-pyrrolidine (3R)-1-(3-bromopropyl)-3-pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 6.03 -33.31 1 2 1 8 262.215 4 ↓
Hi High (pH 8-9.5) 1.90 3.63 -1.76 0 2 0 6 261.207 4 ↓
Lo Low (pH 4.5-6) 1.90 8.39 -106.89 2 2 2 9 263.223 4 ↓

Analogs

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Popular Name: (3S)-1-(3-bromopropyl)-3-pyrrolidin-1-yl-pyrrolidine (3S)-1-(3-bromopropyl)-3-pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 6.05 -33.14 1 2 1 8 262.215 4 ↓
Hi High (pH 8-9.5) 1.90 3.65 -2.03 0 2 0 6 261.207 4 ↓
Lo Low (pH 4.5-6) 1.90 8.43 -107.19 2 2 2 9 263.223 4 ↓

Analogs

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Popular Name: (3R)-1-(2-chloroethyl)-3-pyrrolidin-1-yl-pyrrolidine (3R)-1-(2-chloroethyl)-3-pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 5.14 -32.85 1 2 1 8 203.737 3 ↓
Hi High (pH 8-9.5) 1.50 2.74 -1.41 0 2 0 6 202.729 3 ↓
Lo Low (pH 4.5-6) 1.50 7.5 -105.39 2 2 2 9 204.745 3 ↓

Analogs

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Popular Name: (3S)-1-(2-chloroethyl)-3-pyrrolidin-1-yl-pyrrolidine (3S)-1-(2-chloroethyl)-3-pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 5.17 -32.78 1 2 1 8 203.737 3 ↓
Hi High (pH 8-9.5) 1.50 2.77 -1.48 0 2 0 6 202.729 3 ↓
Lo Low (pH 4.5-6) 1.50 7.53 -105.71 2 2 2 9 204.745 3 ↓

Analogs

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Popular Name: (3R)-1-(2-bromoethyl)-3-pyrrolidin-1-yl-pyrrolidine (3R)-1-(2-bromoethyl)-3-pyrrolid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.63 5.26 -32.66 1 2 1 8 248.188 3 ↓
Hi High (pH 8-9.5) 1.63 2.86 -1.3 0 2 0 6 247.18 3 ↓
Lo Low (pH 4.5-6) 1.63 7.61 -105.7 2 2 2 9 249.196 3 ↓

Analogs

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Popular Name: (3S)-1-(2-bromoethyl)-3-pyrrolidin-1-yl-pyrrolidine (3S)-1-(2-bromoethyl)-3-pyrrolid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.63 5.27 -32.69 1 2 1 8 248.188 3 ↓
Hi High (pH 8-9.5) 1.63 2.88 -1.37 0 2 0 6 247.18 3 ↓
Lo Low (pH 4.5-6) 1.63 7.65 -105.99 2 2 2 9 249.196 3 ↓

Analogs

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Popular Name: (3R)-1-(4-bromobutyl)-3-pyrrolidin-1-yl-pyrrolidine (3R)-1-(4-bromobutyl)-3-pyrrolid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 6.81 -32.4 1 2 1 8 276.242 5 ↓
Hi High (pH 8-9.5) 2.17 4.41 -1.78 0 2 0 6 275.234 5 ↓
Hi High (pH 8-9.5) 2.17 6.76 -36.42 1 2 1 8 276.242 5 ↓

Analogs

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Popular Name: (3S)-1-(4-bromobutyl)-3-pyrrolidin-1-yl-pyrrolidine (3S)-1-(4-bromobutyl)-3-pyrrolid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 6.83 -32.3 1 2 1 8 276.242 5 ↓
Hi High (pH 8-9.5) 2.17 6.82 -36.36 1 2 1 8 276.242 5 ↓
Hi High (pH 8-9.5) 2.17 4.44 -1.93 0 2 0 6 275.234 5 ↓

Analogs

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Popular Name: (3R)-1-(5-chloropentyl)-3-pyrrolidin-1-yl-pyrrolidine (3R)-1-(5-chloropentyl)-3-pyrrol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 7.48 -32.81 1 2 1 8 245.818 6 ↓
Hi High (pH 8-9.5) 2.55 5.08 -2.04 0 2 0 6 244.81 6 ↓
Mid Mid (pH 6-8) 2.55 9.83 -105.73 2 2 2 9 246.826 6 ↓

Analogs

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Popular Name: (3S)-1-(5-chloropentyl)-3-pyrrolidin-1-yl-pyrrolidine (3S)-1-(5-chloropentyl)-3-pyrrol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 7.5 -32.59 1 2 1 8 245.818 6 ↓
Hi High (pH 8-9.5) 2.55 5.1 -2.33 0 2 0 6 244.81 6 ↓
Mid Mid (pH 6-8) 2.55 7.49 -35.58 1 2 1 8 245.818 6 ↓

Analogs

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Popular Name: (3R)-1-(4-chlorobutyl)-3-pyrrolidin-1-yl-pyrrolidine (3R)-1-(4-chlorobutyl)-3-pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 6.7 -32.51 1 2 1 8 231.791 5 ↓
Hi High (pH 8-9.5) 2.04 6.65 -36.4 1 2 1 8 231.791 5 ↓
Hi High (pH 8-9.5) 2.04 4.29 -1.93 0 2 0 6 230.783 5 ↓

Analogs

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Popular Name: (3S)-1-(4-chlorobutyl)-3-pyrrolidin-1-yl-pyrrolidine (3S)-1-(4-chlorobutyl)-3-pyrroli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 6.72 -32.42 1 2 1 8 231.791 5 ↓
Hi High (pH 8-9.5) 2.04 6.7 -36.31 1 2 1 8 231.791 5 ↓
Hi High (pH 8-9.5) 2.04 4.32 -2.02 0 2 0 6 230.783 5 ↓

Analogs

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Popular Name: N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanamine N-methyl-2-[(3S)-3-pyrrolidin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 3.74 -82.74 3 3 2 24 199.342 4 ↓
Hi High (pH 8-9.5) 0.68 1.35 -36.65 2 3 1 23 198.334 4 ↓

Analogs

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Popular Name: N-methyl-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanamine N-methyl-2-[(3R)-3-pyrrolidin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 3.78 -83.58 3 3 2 24 199.342 4 ↓
Hi High (pH 8-9.5) 0.68 1.36 -36.47 2 3 1 23 198.334 4 ↓

Analogs

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Popular Name: N-[2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]propan-1-amine N-[2-[(3S)-3-pyrrolidin-1-ylpyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.21 5.34 -84.11 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 1.21 2.95 -36.69 2 3 1 23 226.388 6 ↓

Analogs

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Popular Name: N-[2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]propan-1-amine N-[2-[(3R)-3-pyrrolidin-1-ylpyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.21 5.38 -84.82 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 1.21 2.97 -36.41 2 3 1 23 226.388 6 ↓

Analogs

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Popular Name: N-isopropyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-amine N-isopropyl-3-[(3S)-3-pyrrolidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.62 5.89 -78.74 3 3 2 24 241.423 6 ↓
Hi High (pH 8-9.5) 1.62 3.5 -34.94 2 3 1 23 240.415 6 ↓
Lo Low (pH 4.5-6) 1.62 8.35 -185.19 4 3 3 25 242.431 6 ↓

Analogs

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Popular Name: N-isopropyl-3-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-amine N-isopropyl-3-[(3R)-3-pyrrolidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.62 5.93 -79.23 3 3 2 24 241.423 6 ↓
Hi High (pH 8-9.5) 1.62 3.51 -34.78 2 3 1 23 240.415 6 ↓
Lo Low (pH 4.5-6) 1.62 8.39 -184.4 4 3 3 25 242.431 6 ↓

Analogs

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Popular Name: N-ethyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanamine N-ethyl-2-[(3S)-3-pyrrolidin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.70 4.59 -82.58 3 3 2 24 213.369 5 ↓
Hi High (pH 8-9.5) 0.70 2.2 -35.72 2 3 1 23 212.361 5 ↓

Analogs

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Popular Name: N-ethyl-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethanamine N-ethyl-2-[(3R)-3-pyrrolidin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.70 4.63 -83.38 3 3 2 24 213.369 5 ↓
Hi High (pH 8-9.5) 0.70 2.21 -35.46 2 3 1 23 212.361 5 ↓

Analogs

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Popular Name: N-methyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-amine N-methyl-3-[(3S)-3-pyrrolidin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 4.51 -79.6 3 3 2 24 213.369 5 ↓
Hi High (pH 8-9.5) 0.95 2.11 -36.83 2 3 1 23 212.361 5 ↓
Lo Low (pH 4.5-6) 0.95 6.96 -183.41 4 3 3 25 214.377 5 ↓

Analogs

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Popular Name: N-methyl-3-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-amine N-methyl-3-[(3R)-3-pyrrolidin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 4.54 -80.14 3 3 2 24 213.369 5 ↓
Hi High (pH 8-9.5) 0.95 2.13 -36.58 2 3 1 23 212.361 5 ↓
Lo Low (pH 4.5-6) 0.95 7.01 -182.64 4 3 3 25 214.377 5 ↓

Analogs

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Popular Name: N-[2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]propan-2-amine N-[2-[(3S)-3-pyrrolidin-1-ylpyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 5.12 -81.95 3 3 2 24 227.396 5 ↓
Hi High (pH 8-9.5) 1.35 2.73 -34.69 2 3 1 23 226.388 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]propan-2-amine N-[2-[(3R)-3-pyrrolidin-1-ylpyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 5.16 -82.78 3 3 2 24 227.396 5 ↓
Hi High (pH 8-9.5) 1.35 2.75 -34.37 2 3 1 23 226.388 5 ↓

Analogs

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Popular Name: N-propyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-amine N-propyl-3-[(3S)-3-pyrrolidin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 6.11 -80.74 3 3 2 24 241.423 7 ↓
Hi High (pH 8-9.5) 1.48 3.72 -36.98 2 3 1 23 240.415 7 ↓
Lo Low (pH 4.5-6) 1.48 8.57 -187.03 4 3 3 25 242.431 7 ↓

Analogs

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Popular Name: N-propyl-3-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-amine N-propyl-3-[(3R)-3-pyrrolidin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 6.15 -81.22 3 3 2 24 241.423 7 ↓
Hi High (pH 8-9.5) 1.48 3.73 -36.77 2 3 1 23 240.415 7 ↓
Lo Low (pH 4.5-6) 1.48 8.61 -186.35 4 3 3 25 242.431 7 ↓

Analogs

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Popular Name: N-ethyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-amine N-ethyl-3-[(3S)-3-pyrrolidin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 5.36 -79.38 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 0.98 2.96 -36.01 2 3 1 23 226.388 6 ↓
Lo Low (pH 4.5-6) 0.98 7.81 -184.77 4 3 3 25 228.404 6 ↓

Analogs

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Popular Name: N-ethyl-3-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-amine N-ethyl-3-[(3R)-3-pyrrolidin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 5.39 -79.94 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 0.98 2.98 -35.81 2 3 1 23 226.388 6 ↓
Lo Low (pH 4.5-6) 0.98 7.86 -184 4 3 3 25 228.404 6 ↓

Analogs

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Popular Name: 2-methyl-N-[2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]propan-2-amine 2-methyl-N-[2-[(3S)-3-pyrrolidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 5.55 -81.23 3 3 2 24 241.423 5 ↓
Hi High (pH 8-9.5) 1.86 3.15 -33.46 2 3 1 23 240.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]propan-2-amine 2-methyl-N-[2-[(3R)-3-pyrrolidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 5.59 -82.11 3 3 2 24 241.423 5 ↓
Hi High (pH 8-9.5) 1.86 3.17 -33.27 2 3 1 23 240.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propyl]propan-2-amine 2-methyl-N-[3-[(3S)-3-pyrrolidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 6.32 -77.92 3 3 2 24 255.45 6 ↓
Hi High (pH 8-9.5) 2.14 3.9 -33.77 2 3 1 23 254.442 6 ↓
Lo Low (pH 4.5-6) 2.14 8.77 -185.4 4 3 3 25 256.458 6 ↓

Analogs

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Popular Name: 2-methyl-N-[3-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propyl]propan-2-amine 2-methyl-N-[3-[(3R)-3-pyrrolidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 6.36 -78.42 3 3 2 24 255.45 6 ↓
Hi High (pH 8-9.5) 2.14 3.94 -33.56 2 3 1 23 254.442 6 ↓
Lo Low (pH 4.5-6) 2.14 8.82 -184.58 4 3 3 25 256.458 6 ↓

Analogs

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Popular Name: (3R)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide (3R)-3-pyrrolidin-1-ylpyrrolidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.71 5.32 -46.99 3 3 1 34 200.331 2 ↓
Hi High (pH 8-9.5) 0.71 2.91 -12.62 2 3 0 32 199.323 2 ↓

Analogs

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Popular Name: (3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide (3S)-3-pyrrolidin-1-ylpyrrolidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.71 5.38 -46.96 3 3 1 34 200.331 2 ↓
Hi High (pH 8-9.5) 0.71 2.99 -13 2 3 0 32 199.323 2 ↓

Parameters Provided:

ring.id = 10304
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 10304 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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