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

• ChemBase编号: 668330
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c1(nc(cs1)CNC(=O)[C@@H]1C[C@H](N)CC1)N1CCCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C14H22N4OS/c15-11-4-3-10(7-11)13(19)16-8-12-9-20-14(17-12)18-5-1-2-6-18/h9-11H,1-8,15H2,(H,16,19)/t10-,11+/m0/s1
• InChIKey: ZETXOZDQGKSDQP-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.158021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9933391
• LogD (pH = 7.4): -1.5886828
• Log P: 1.03155
• 摩尔折射率: 80.0325 cm^3
• 极化性: 30.791277 Å^3
• 极化表面积: 71.25 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: -0.93
• LOG S: -1.86
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4