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Analogs

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Popular Name: (3R)-3-methyl-1-(4-propylpiperazine-1-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(4-propylpiperaz…

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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) 1.00 7.18 -59.95 1 6 0 68 283.372 3 ↓
Mid Mid (pH 6-8) 1.00 4.96 -42.86 0 6 -1 67 282.364 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(4-propylpiperazine-1-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(4-propylpiperaz…

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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) 1.00 7.42 -63.92 1 6 0 68 283.372 3 ↓
Mid Mid (pH 6-8) 1.00 5.21 -47.43 0 6 -1 67 282.364 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(4-methylpiperazine-1-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(4-methylpiperaz…

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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) 0.12 5.75 -61.94 1 6 0 68 255.318 1 ↓
Mid Mid (pH 6-8) 0.12 3.39 -43.58 0 6 -1 67 254.31 1 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(4-methylpiperazine-1-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(4-methylpiperaz…

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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) 0.12 5.99 -65.63 1 6 0 68 255.318 1 ↓
Mid Mid (pH 6-8) 0.12 3.63 -47.79 0 6 -1 67 254.31 1 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(4-methylpiperazine-1-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(4-methylpiperazi…

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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) 0.46 6.57 -63.72 1 6 0 68 269.345 2 ↓
Mid Mid (pH 6-8) 0.46 4.2 -42.96 0 6 -1 67 268.337 2 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(4-methylpiperazine-1-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(4-methylpiperazi…

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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) 0.46 6.48 -64.36 1 6 0 68 269.345 2 ↓
Mid Mid (pH 6-8) 0.46 4.13 -46.8 0 6 -1 67 268.337 2 ↓

Analogs

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Popular Name: (3S)-1-(4-methylpiperazine-1-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(4-methylpiperazine-1-car…

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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) 1.01 7.34 -63.82 1 6 0 68 283.372 3 ↓
Mid Mid (pH 6-8) 1.01 4.98 -43.21 0 6 -1 67 282.364 3 ↓

Analogs

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Popular Name: (3R)-1-(4-methylpiperazine-1-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(4-methylpiperazine-1-car…

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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) 1.01 7.24 -64.49 1 6 0 68 283.372 3 ↓
Mid Mid (pH 6-8) 1.01 4.89 -47.12 0 6 -1 67 282.364 3 ↓

Analogs

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Popular Name: (3R)-1-(4-acetylpiperazine-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(4-acetylpiperazine-1-car…

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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) -0.52 4.79 -49.53 0 7 -1 84 282.32 1 ↓

Analogs

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Popular Name: (3S)-1-(4-acetylpiperazine-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(4-acetylpiperazine-1-car…

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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) -0.52 5 -51.59 0 7 -1 84 282.32 1 ↓

Analogs

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Popular Name: (3S)-1-(4-acetylpiperazine-1-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(4-acetylpiperazine-1-car…

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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) -0.18 5.54 -45.13 0 7 -1 84 296.347 2 ↓

Analogs

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Popular Name: (3R)-1-(4-acetylpiperazine-1-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(4-acetylpiperazine-1-car…

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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) -0.18 5.45 -50.32 0 7 -1 84 296.347 2 ↓

Analogs

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Popular Name: (3R)-1-(4-ethylpiperazine-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(4-ethylpiperazine-1-carb…

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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) 0.50 6.44 -59.73 1 6 0 68 269.345 2 ↓
Mid Mid (pH 6-8) 0.50 4.21 -43.04 0 6 -1 67 268.337 2 ↓

Analogs

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Popular Name: (3S)-1-(4-ethylpiperazine-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(4-ethylpiperazine-1-carb…

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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) 0.50 6.68 -63.73 1 6 0 68 269.345 2 ↓
Mid Mid (pH 6-8) 0.50 4.45 -47.66 0 6 -1 67 268.337 2 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(4-ethylpiperazine-1-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(4-ethylpiperazin…

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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) 0.83 7.22 -61.81 1 6 0 68 283.372 3 ↓
Mid Mid (pH 6-8) 0.83 5.02 -42.9 0 6 -1 67 282.364 3 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(4-ethylpiperazine-1-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(4-ethylpiperazin…

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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) 0.83 7.14 -62.45 1 6 0 68 283.372 3 ↓
Mid Mid (pH 6-8) 0.83 4.93 -46.58 0 6 -1 67 282.364 3 ↓

Analogs

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Popular Name: (3S)-1-(4-ethylpiperazine-1-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(4-ethylpiperazine-1-carb…

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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) 1.39 8 -61.95 1 6 0 68 297.399 4 ↓
Mid Mid (pH 6-8) 1.39 5.79 -43.13 0 6 -1 67 296.391 4 ↓

Analogs

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Popular Name: (3R)-1-(4-ethylpiperazine-1-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(4-ethylpiperazine-1-carb…

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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) 1.39 7.9 -62.65 1 6 0 68 297.399 4 ↓
Mid Mid (pH 6-8) 1.39 5.68 -46.89 0 6 -1 67 296.391 4 ↓

Analogs

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Popular Name: (3R)-1-(4-isopropylpiperazine-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(4-isopropylpiperazine-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) 0.80 6.93 -57.3 1 6 0 68 283.372 2 ↓
Mid Mid (pH 6-8) 0.80 4.55 -42.96 0 6 -1 67 282.364 2 ↓

Analogs

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Popular Name: (3S)-1-(4-isopropylpiperazine-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(4-isopropylpiperazine-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) 0.80 7.17 -61.47 1 6 0 68 283.372 2 ↓
Mid Mid (pH 6-8) 0.80 5.02 -47.56 0 6 -1 67 282.364 2 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(4-isopropylpiperazine-1-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(4-isopropylpiper…

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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) 1.13 7.73 -59.41 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.13 5.58 -42.86 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(4-isopropylpiperazine-1-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(4-isopropylpiper…

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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) 1.13 7.64 -60.13 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.13 5.5 -46.6 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: (3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[4-(2-hydroxyethyl)pipera…

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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) -0.51 0.88 -46.26 1 7 -1 87 284.336 3 ↓
Mid Mid (pH 6-8) -0.51 3.18 -60.07 2 7 0 88 285.344 3 ↓

Analogs

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Popular Name: (3R)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[4-(2-hydroxyethyl)pipera…

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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) -0.51 1.2 -50.32 1 7 -1 87 284.336 3 ↓
Mid Mid (pH 6-8) -0.51 3.49 -64.02 2 7 0 88 285.344 3 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[4-(2-hydroxyethy…

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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) -0.18 1.69 -44.3 1 7 -1 87 298.363 4 ↓
Mid Mid (pH 6-8) -0.18 4 -60.33 2 7 0 88 299.371 4 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[4-(2-hydroxyethy…

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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) -0.18 1.62 -49.36 1 7 -1 87 298.363 4 ↓
Mid Mid (pH 6-8) -0.18 3.91 -62.73 2 7 0 88 299.371 4 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(piperazine-1-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(piperazine-1-ca…

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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 3.53 -67.17 2 6 0 80 241.291 1 ↓
Mid Mid (pH 6-8) -0.47 2.23 -43.98 1 6 -1 76 240.283 1 ↓

Analogs

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Popular Name: (3S)-1-(4-tert-butylpiperazine-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(4-tert-butylpiperazine-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) 1.31 7.12 -56.21 1 6 0 68 297.399 2 ↓
Mid Mid (pH 6-8) 1.31 5.06 -43.33 0 6 -1 67 296.391 2 ↓

Analogs

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Popular Name: (3R)-1-(4-tert-butylpiperazine-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(4-tert-butylpiperazine-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) 1.31 7.36 -59.66 1 6 0 68 297.399 2 ↓
Mid Mid (pH 6-8) 1.31 5.3 -47.51 0 6 -1 67 296.391 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[4-[(1R)-1-methy…

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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) 1.33 7.5 -56.83 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.33 5.64 -42.73 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[4-[(1S)-1-methy…

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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) 1.33 7.52 -57.35 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.33 5.62 -42.88 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[4-[(1R)-1-methy…

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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) 1.33 7.75 -61.38 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.33 5.99 -47.5 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[4-[(1S)-1-methy…

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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) 1.33 7.77 -61.31 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.33 5.91 -47.37 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: (3R)-1-(4-isobutylpiperazine-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(4-isobutylpiperazine-1-c…

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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) 1.24 7.86 -59.29 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.24 6.11 -42.66 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: (3S)-1-(4-isobutylpiperazine-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(4-isobutylpiperazine-1-c…

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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) 1.24 8.1 -63.18 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.24 6.23 -47.44 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(4-methylsulfony…

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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) -0.50 2.39 -51.99 0 8 -1 101 318.375 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(4-methylsulfony…

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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) -0.50 2.62 -57.24 0 8 -1 101 318.375 2 ↓

Analogs

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Popular Name: [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-piperazin-1-yl-methanone [(3R)-3-(dimethylamino)pyrrolidi…

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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) -0.32 3.59 -97.24 3 5 2 45 228.34 1 ↓
Hi High (pH 8-9.5) -0.32 -0.06 -9.72 1 5 0 39 226.324 1 ↓
Mid Mid (pH 6-8) -0.32 2.28 -45.23 2 5 1 40 227.332 1 ↓

Analogs

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Popular Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-piperazin-1-yl-methanone [(3S)-3-(dimethylamino)pyrrolidi…

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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) -0.32 3.66 -96.07 3 5 2 45 228.34 1 ↓
Hi High (pH 8-9.5) -0.32 -0.05 -9.67 1 5 0 39 226.324 1 ↓
Mid Mid (pH 6-8) -0.32 2.36 -44.78 2 5 1 40 227.332 1 ↓

Analogs

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Popular Name: [(3R)-3-(diethylamino)pyrrolidin-1-yl]-piperazin-1-yl-methanone [(3R)-3-(diethylamino)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) 0.44 4.67 -95.23 3 5 2 45 256.394 3 ↓
Hi High (pH 8-9.5) 0.44 1.17 -9.68 1 5 0 39 254.378 3 ↓
Mid Mid (pH 6-8) 0.44 3.35 -42.72 2 5 1 40 255.386 3 ↓

Analogs

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Popular Name: [(3S)-3-(diethylamino)pyrrolidin-1-yl]-piperazin-1-yl-methanone [(3S)-3-(diethylamino)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) 0.44 4.68 -95.01 3 5 2 45 256.394 3 ↓
Hi High (pH 8-9.5) 0.44 1.23 -9.21 1 5 0 39 254.378 3 ↓
Mid Mid (pH 6-8) 0.44 3.36 -42.73 2 5 1 40 255.386 3 ↓

Analogs

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Popular Name: (2R)-1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylic (2R)-1-[4-[(1R)-1-methylpropyl]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) -0.48 7.24 -50.02 1 6 0 68 283.372 3 ↓
Mid Mid (pH 6-8) -0.48 5.54 -49.31 0 6 -1 67 282.364 3 ↓

Analogs

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Popular Name: (2R)-1-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylic (2R)-1-[4-[(1S)-1-methylpropyl]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) -0.48 7.21 -49.77 1 6 0 68 283.372 3 ↓
Mid Mid (pH 6-8) -0.48 5.37 -48.97 0 6 -1 67 282.364 3 ↓

Analogs

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Popular Name: (2S)-1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylic (2S)-1-[4-[(1R)-1-methylpropyl]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) -0.48 7.45 -44.88 1 6 0 68 283.372 3 ↓
Mid Mid (pH 6-8) -0.48 5.64 -47.27 0 6 -1 67 282.364 3 ↓

Analogs

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Popular Name: (2S)-1-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylic (2S)-1-[4-[(1S)-1-methylpropyl]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) -0.48 7.42 -45.83 1 6 0 68 283.372 3 ↓
Mid Mid (pH 6-8) -0.48 5.71 -47.64 0 6 -1 67 282.364 3 ↓

Analogs

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Popular Name: (2S,4R)-4-hydroxy-1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylic (2S,4R)-4-hydroxy-1-[4-[(1R)-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) -1.40 4.05 -44.29 2 7 0 88 299.371 3 ↓
Mid Mid (pH 6-8) -1.40 2.29 -47.72 1 7 -1 87 298.363 3 ↓

Analogs

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Popular Name: (2S,4R)-4-hydroxy-1-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylic (2S,4R)-4-hydroxy-1-[4-[(1S)-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) -1.40 4.04 -45.37 2 7 0 88 299.371 3 ↓
Mid Mid (pH 6-8) -1.40 2.32 -48.01 1 7 -1 87 298.363 3 ↓

Analogs

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Popular Name: (2S,4S)-4-hydroxy-1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylic (2S,4S)-4-hydroxy-1-[4-[(1R)-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) -1.40 4.05 -47 2 7 0 88 299.371 3 ↓
Mid Mid (pH 6-8) -1.40 2.29 -48.05 1 7 -1 87 298.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-1-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylic (2S,4S)-4-hydroxy-1-[4-[(1S)-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) -1.40 4.05 -47.97 2 7 0 88 299.371 3 ↓
Mid Mid (pH 6-8) -1.40 2.23 -48.31 1 7 -1 87 298.363 3 ↓

Analogs

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Popular Name: (2R,4R)-4-hydroxy-1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-[4-[(1R)-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) -1.40 3.86 -52.44 2 7 0 88 299.371 3 ↓
Mid Mid (pH 6-8) -1.40 2.14 -50.04 1 7 -1 87 298.363 3 ↓

Parameters Provided:

ring.id = 309163
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 = 309163 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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