(1S,3R)-3-amino-N-[4-(1H-imidazol-1-yl)phenyl]cyclopentane-1-carboxamide

• ChemBase编号: 452502
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: C(=O)(Nc1ccc(n2cncc2)cc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C15H18N4O/c16-12-2-1-11(9-12)15(20)18-13-3-5-14(6-4-13)19-8-7-17-10-19/h3-8,10-12H,1-2,9,16H2,(H,18,20)/t11-,12+/m0/s1
• InChIKey: VHGRYRTYHFKAQF-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.350393
• LogD (pH = 7.4): -1.5033265
• Log P: 1.1494539
• 摩尔折射率: 88.7976 cm^3
• 极化性: 30.457651 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.73
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3