(1S,3R)-3-amino-N-(2-phenyl-1-benzofuran-5-yl)cyclopentane-1-carboxamide

• ChemBase编号: 657925
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c1(oc2c(c1)cc(NC(=O)[C@@H]1C[C@H](N)CC1)cc2)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc2c(c1)cc(o2)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c21-16-7-6-14(10-16)20(23)22-17-8-9-18-15(11-17)12-19(24-18)13-4-2-1-3-5-13/h1-5,8-9,11-12,14,16H,6-7,10,21H2,(H,22,23)/t14-,16+/m0/s1
• InChIKey: WKNNZVOTVCBJEY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(2-phenyl-1-benzofuran-5-yl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(2-phenyl-1-benzofuran-5-yl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(2-phenyl-1-benzofuran-5-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.756746
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.088128775
• LogD (pH = 7.4): 0.49241155
• Log P: 3.1126392
• 摩尔折射率: 94.704 cm^3
• 极化性: 38.785427 Å^3
• 极化表面积: 68.26 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: 3.24
• LOG S: -4.3
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 3