(1S,3R)-3-amino-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)cyclopentane-1-carboxamide

• ChemBase编号: 572097
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C(=O)(Nc1ccc(SCCc2ncccc2)cc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C19H23N3OS/c20-15-5-4-14(13-15)19(23)22-17-6-8-18(9-7-17)24-12-10-16-3-1-2-11-21-16/h1-3,6-9,11,14-15H,4-5,10,12-13,20H2,(H,22,23)/t14-,15+/m0/s1
• InChIKey: MNPOZHTTZBHRGA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(4-{[2-(2-pyridinyl)ethyl]thio}phenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.050282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5587058
• LogD (pH = 7.4): 0.11094046
• Log P: 2.736014
• 摩尔折射率: 100.2902 cm^3
• 极化性: 38.723087 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -2.46
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6