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

• ChemBase编号: 736394
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(N1CCCC1)Cc1ccc(NC(=O)[C@@H]2C[C@H](N)CC2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C18H25N3O2/c19-15-6-5-14(12-15)18(23)20-16-7-3-13(4-8-16)11-17(22)21-9-1-2-10-21/h3-4,7-8,14-15H,1-2,5-6,9-12,19H2,(H,20,23)/t14-,15+/m0/s1
• InChIKey: TVFORUBXTZYWAT-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.020635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.954266
• LogD (pH = 7.4): -1.5499852
• Log P: 1.0702447
• 摩尔折射率: 91.3134 cm^3
• 极化性: 34.896824 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.96
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4