(1S,3R)-3-amino-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 467410
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n1(c(nnn1)CNC(=O)[C@@H]1C[C@H](N)CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C14H18N6O/c15-11-7-6-10(8-11)14(21)16-9-13-17-18-19-20(13)12-4-2-1-3-5-12/h1-5,10-11H,6-9,15H2,(H,16,21)/t10-,11+/m0/s1
• InChIKey: PUNZPPWLAADTEN-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.276941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.820724
• LogD (pH = 7.4): -2.4163914
• Log P: 0.20378487
• 摩尔折射率: 80.1653 cm^3
• 极化性: 30.558117 Å^3
• 极化表面积: 98.72 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.67
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4