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Popular Name: (4-methyl-1,4-diazepan-1-yl)-[(3S)-3-methylpyrrolidin-3-yl]methanone (4-methyl-1,4-diazepan-1-yl)-[(3…

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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) 0.36 4.93 -86.93 3 4 2 41 227.352 1 ↓
Hi High (pH 8-9.5) 0.36 2.93 -42.16 2 4 1 40 226.344 1 ↓

Analogs

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Popular Name: (4-methyl-1,4-diazepan-1-yl)-[(3R)-3-methylpyrrolidin-3-yl]methanone (4-methyl-1,4-diazepan-1-yl)-[(3…

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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) 0.36 4.96 -89.38 3 4 2 41 227.352 1 ↓
Hi High (pH 8-9.5) 0.36 2.97 -41.55 2 4 1 40 226.344 1 ↓

Analogs

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Popular Name: [(3S)-3-ethylpyrrolidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone [(3S)-3-ethylpyrrolidin-3-yl]-(4…

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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) 0.69 5.33 -102.05 3 4 2 41 241.379 2 ↓
Hi High (pH 8-9.5) 0.69 3.15 -47.49 2 4 1 40 240.371 2 ↓

Analogs

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Popular Name: [(3R)-3-ethylpyrrolidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone [(3R)-3-ethylpyrrolidin-3-yl]-(4…

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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) 0.69 5.41 -92.68 3 4 2 41 241.379 2 ↓
Hi High (pH 8-9.5) 0.69 3.36 -44.35 2 4 1 40 240.371 2 ↓

Analogs

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Popular Name: (4-methyl-1,4-diazepan-1-yl)-[(3S)-3-propylpyrrolidin-3-yl]methanone (4-methyl-1,4-diazepan-1-yl)-[(3…

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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) 1.25 6.1 -102.63 3 4 2 41 255.406 3 ↓
Hi High (pH 8-9.5) 1.25 3.86 -47.66 2 4 1 40 254.398 3 ↓

Analogs

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Popular Name: (4-methyl-1,4-diazepan-1-yl)-[(3R)-3-propylpyrrolidin-3-yl]methanone (4-methyl-1,4-diazepan-1-yl)-[(3…

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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) 1.25 6.18 -93.46 3 4 2 41 255.406 3 ↓
Hi High (pH 8-9.5) 1.25 4.09 -45.18 2 4 1 40 254.398 3 ↓

Analogs

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Popular Name: 1,4-diazepan-1-yl-[(3S)-3-methylpyrrolidin-3-yl]methanone 1,4-diazepan-1-yl-[(3S)-3-methyl…

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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) -0.24 2.76 -90.83 4 4 2 54 213.325 1 ↓
Hi High (pH 8-9.5) -0.24 1.45 -42.05 3 4 1 49 212.317 1 ↓

Analogs

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Popular Name: 1,4-diazepan-1-yl-[(3R)-3-methylpyrrolidin-3-yl]methanone 1,4-diazepan-1-yl-[(3R)-3-methyl…

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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) -0.24 2.78 -93.61 4 4 2 54 213.325 1 ↓
Hi High (pH 8-9.5) -0.24 1.5 -41.33 3 4 1 49 212.317 1 ↓

Analogs

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Popular Name: 1,4-diazepan-1-yl-[(3S)-3-ethylpyrrolidin-3-yl]methanone 1,4-diazepan-1-yl-[(3S)-3-ethylp…

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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) 0.10 3.13 -106.59 4 4 2 54 227.352 2 ↓
Hi High (pH 8-9.5) 0.10 1.67 -47.46 3 4 1 49 226.344 2 ↓

Analogs

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Popular Name: 1,4-diazepan-1-yl-[(3R)-3-ethylpyrrolidin-3-yl]methanone 1,4-diazepan-1-yl-[(3R)-3-ethylp…

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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) 0.10 3.23 -96.51 4 4 2 54 227.352 2 ↓
Hi High (pH 8-9.5) 0.10 1.88 -44.33 3 4 1 49 226.344 2 ↓

Analogs

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Popular Name: 1,4-diazepan-1-yl-[(3S)-3-propylpyrrolidin-3-yl]methanone 1,4-diazepan-1-yl-[(3S)-3-propyl…

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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) 0.66 3.91 -107.2 4 4 2 54 241.379 3 ↓
Hi High (pH 8-9.5) 0.66 2.4 -47.73 3 4 1 49 240.371 3 ↓

Analogs

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Popular Name: 1,4-diazepan-1-yl-[(3R)-3-propylpyrrolidin-3-yl]methanone 1,4-diazepan-1-yl-[(3R)-3-propyl…

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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) 0.66 4 -97.18 4 4 2 54 241.379 3 ↓
Hi High (pH 8-9.5) 0.66 2.61 -45.13 3 4 1 49 240.371 3 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[4-[(3S)-3-methylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide N,N-dimethyl-2-[4-[(3S)-3-methyl…

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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) -0.73 5.13 -89.83 3 6 2 62 298.431 3 ↓
Hi High (pH 8-9.5) -0.73 3.49 -46.38 2 6 1 60 297.423 3 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[4-[(3R)-3-methylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide N,N-dimethyl-2-[4-[(3R)-3-methyl…

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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) -0.73 5.15 -93.26 3 6 2 62 298.431 3 ↓
Hi High (pH 8-9.5) -0.73 3.53 -47.06 2 6 1 60 297.423 3 ↓

Analogs

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Popular Name: 2-[4-[(3S)-3-methylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide 2-[4-[(3S)-3-methylpyrrolidine-3…

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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) -0.91 1.79 -89.67 5 6 2 84 270.377 3 ↓
Hi High (pH 8-9.5) -0.91 0.08 -46.35 4 6 1 83 269.369 3 ↓

Analogs

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Popular Name: 2-[4-[(3R)-3-methylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide 2-[4-[(3R)-3-methylpyrrolidine-3…

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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) -0.91 1.77 -93.13 5 6 2 84 270.377 3 ↓
Hi High (pH 8-9.5) -0.91 0.15 -47.01 4 6 1 83 269.369 3 ↓

Analogs

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Popular Name: 2-[4-[(3S)-3-ethylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide 2-[4-[(3S)-3-ethylpyrrolidine-3-…

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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) -0.58 2.17 -104.48 5 6 2 84 284.404 4 ↓
Hi High (pH 8-9.5) -0.58 0.52 -52.33 4 6 1 83 283.396 4 ↓

Analogs

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Popular Name: 2-[4-[(3R)-3-ethylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide 2-[4-[(3R)-3-ethylpyrrolidine-3-…

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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) -0.58 2.23 -94.2 5 6 2 84 284.404 4 ↓
Hi High (pH 8-9.5) -0.58 0.59 -49.58 4 6 1 83 283.396 4 ↓

Analogs

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Popular Name: 2-[4-[(3S)-3-propylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide 2-[4-[(3S)-3-propylpyrrolidine-3…

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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) -0.02 2.92 -105.11 5 6 2 84 298.431 5 ↓
Hi High (pH 8-9.5) -0.02 1.3 -52.61 4 6 1 83 297.423 5 ↓

Analogs

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Popular Name: 2-[4-[(3R)-3-propylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide 2-[4-[(3R)-3-propylpyrrolidine-3…

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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) -0.02 3 -94.68 5 6 2 84 298.431 5 ↓
Hi High (pH 8-9.5) -0.02 1.36 -49.79 4 6 1 83 297.423 5 ↓

Analogs

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Popular Name: [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone [4-(2-methoxyethyl)-1,4-diazepan…

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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) 0.34 4.76 -85.89 3 5 2 51 271.405 4 ↓
Mid Mid (pH 6-8) 0.34 2.78 -42.82 2 5 1 49 270.397 4 ↓

Analogs

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Popular Name: [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-[(3R)-3-methylpyrrolidin-3-yl]methanone [4-(2-methoxyethyl)-1,4-diazepan…

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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) 0.34 4.75 -89.14 3 5 2 51 271.405 4 ↓
Mid Mid (pH 6-8) 0.34 2.86 -42.64 2 5 1 49 270.397 4 ↓

Analogs

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Popular Name: [(3S)-3-ethylpyrrolidin-3-yl]-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone [(3S)-3-ethylpyrrolidin-3-yl]-[4…

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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 5.12 -102.55 3 5 2 51 285.432 5 ↓
Mid Mid (pH 6-8) 0.68 3.2 -48.56 2 5 1 49 284.424 5 ↓

Analogs

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Popular Name: [(3R)-3-ethylpyrrolidin-3-yl]-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone [(3R)-3-ethylpyrrolidin-3-yl]-[4…

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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 5.24 -91.29 3 5 2 51 285.432 5 ↓
Mid Mid (pH 6-8) 0.68 3.31 -46.87 2 5 1 49 284.424 5 ↓

Analogs

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Popular Name: [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-[(3S)-3-propylpyrrolidin-3-yl]methanone [4-(2-methoxyethyl)-1,4-diazepan…

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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 5.88 -103.11 3 5 2 51 299.459 6 ↓
Mid Mid (pH 6-8) 1.24 3.96 -48.86 2 5 1 49 298.451 6 ↓

Analogs

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Popular Name: [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-[(3R)-3-propylpyrrolidin-3-yl]methanone [4-(2-methoxyethyl)-1,4-diazepan…

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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 6.02 -91.89 3 5 2 51 299.459 6 ↓
Mid Mid (pH 6-8) 1.24 4.09 -47.12 2 5 1 49 298.451 6 ↓

Analogs

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Popular Name: 1-[4-[(3R)-3-methylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one 1-[4-[(3R)-3-methylpyrrolidine-3…

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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) 0.56 4.78 -55.71 2 5 1 57 268.381 2 ↓

Analogs

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Popular Name: 1-[4-[(3S)-3-methylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one 1-[4-[(3S)-3-methylpyrrolidine-3…

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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) 0.56 4.79 -54.31 2 5 1 57 268.381 2 ↓

Analogs

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Popular Name: 1-[4-[(3R)-3-ethylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one 1-[4-[(3R)-3-ethylpyrrolidine-3-…

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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) 0.89 5.12 -59.34 2 5 1 57 282.408 3 ↓

Analogs

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Popular Name: 1-[4-[(3S)-3-ethylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one 1-[4-[(3S)-3-ethylpyrrolidine-3-…

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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) 0.89 5.28 -63.1 2 5 1 57 282.408 3 ↓

Analogs

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Popular Name: 1-[4-[(3S)-3-propylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one 1-[4-[(3S)-3-propylpyrrolidine-3…

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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) 1.45 6.05 -63.37 2 5 1 57 296.435 4 ↓

Analogs

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Popular Name: 1-[4-[(3R)-3-propylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one 1-[4-[(3R)-3-propylpyrrolidine-3…

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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) 1.45 5.73 -59.85 2 5 1 57 296.435 4 ↓

Analogs

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Popular Name: 1-[4-[(3R)-3-methylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]ethanone 1-[4-[(3R)-3-methylpyrrolidine-3…

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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) -0.28 4.01 -55.8 2 5 1 57 254.354 1 ↓

Analogs

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Popular Name: 1-[4-[(3S)-3-methylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]ethanone 1-[4-[(3S)-3-methylpyrrolidine-3…

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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) -0.28 4.01 -54.41 2 5 1 57 254.354 1 ↓

Analogs

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Popular Name: 1-[4-[(3S)-3-ethylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]ethanone 1-[4-[(3S)-3-ethylpyrrolidine-3-…

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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) 0.05 4.37 -53.24 2 5 1 57 268.381 2 ↓

Analogs

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Popular Name: 1-[4-[(3R)-3-ethylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]ethanone 1-[4-[(3R)-3-ethylpyrrolidine-3-…

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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) 0.05 4.19 -48.38 2 5 1 57 268.381 2 ↓

Analogs

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Popular Name: 1-[4-[(3S)-3-propylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]ethanone 1-[4-[(3S)-3-propylpyrrolidine-3…

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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) 0.61 5.14 -53.08 2 5 1 57 282.408 3 ↓

Analogs

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Popular Name: 1-[4-[(3R)-3-propylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]ethanone 1-[4-[(3R)-3-propylpyrrolidine-3…

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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) 0.61 4.81 -48.53 2 5 1 57 282.408 3 ↓

Analogs

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Popular Name: 2-[4-[(3S)-3-methylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetic 2-[4-[(3S)-3-methylpyrrolidine-3…

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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 5.64 -73.05 3 6 1 81 270.353 3 ↓
Hi High (pH 8-9.5) -1.31 3.95 -74.85 2 6 0 80 269.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(3R)-3-methylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetic 2-[4-[(3R)-3-methylpyrrolidine-3…

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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 5.64 -72.85 3 6 1 81 270.353 3 ↓
Hi High (pH 8-9.5) -1.31 4.05 -72.66 2 6 0 80 269.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(3S)-3-ethylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetic 2-[4-[(3S)-3-ethylpyrrolidine-3-…

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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) -0.97 6.01 -78.91 3 6 1 81 284.38 4 ↓
Hi High (pH 8-9.5) -0.97 4.42 -73.38 2 6 0 80 283.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(3R)-3-ethylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetic 2-[4-[(3R)-3-ethylpyrrolidine-3-…

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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) -0.97 6.09 -77.61 3 6 1 81 284.38 4 ↓
Hi High (pH 8-9.5) -0.97 4.49 -78.55 2 6 0 80 283.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(3S)-3-propylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetic 2-[4-[(3S)-3-propylpyrrolidine-3…

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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) -0.42 6.78 -79.36 3 6 1 81 298.407 5 ↓
Hi High (pH 8-9.5) -0.42 5.19 -73.54 2 6 0 80 297.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(3R)-3-propylpyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]acetic 2-[4-[(3R)-3-propylpyrrolidine-3…

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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) -0.42 6.87 -78.05 3 6 1 81 298.407 5 ↓
Hi High (pH 8-9.5) -0.42 5.26 -79.27 2 6 0 80 297.399 5 ↓

Parameters Provided:

ring.id = 300351
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 = 300351 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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