3-(1H-1,3-benzodiazol-2-yl)-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]propanamide

• ChemBase ID: 589082
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N[C@H]1C[C@@H](C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)N1CCCC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N4O2/c25-19(10-9-18-22-16-5-1-2-6-17(16)23-18)21-15-8-7-14(13-15)20(26)24-11-3-4-12-24/h1-2,5-6,14-15H,3-4,7-13H2,(H,21,25)(H,22,23)/t14-,15+/m0/s1
• InChIKey: ZMUUPCYJSDKZIN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]propanamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]propanamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-[(1R*,3S*)-3-(1-pyrrolidinylcarbonyl)cyclopentyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.014122
• LogD (pH = 7.4): 1.2438167
• Log P: 1.2478184
• Molar Refractivity: 98.8311 cm^3
• Polarizability: 39.54113 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.17
• LOG S: -2.78
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5