(1S,3R)-3-amino-N-(3-phenylphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 633321
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: C(=O)(Nc1cc(c2ccccc2)ccc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C18H20N2O/c19-16-10-9-15(11-16)18(21)20-17-8-4-7-14(12-17)13-5-2-1-3-6-13/h1-8,12,15-16H,9-11,19H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: VFGFQPKGODDMGE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(3-phenylphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(3-phenylphenyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-3-biphenylylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.889612
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.00900421
• LogD (pH = 7.4): 0.41328582
• Log P: 3.0335147
• 摩尔折射率: 85.9854 cm^3
• 极化性: 34.399647 Å^3
• 极化表面积: 55.12 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: 2
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.5
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3