(1S,3R)-3-amino-N-[(4-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 400506
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N(C(=O)[C@@H]1C[C@H](N)CC1)(Cc1ccc(cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)[C@H]1CC[C@H](C1)N)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O2/c1-25-19-6-2-15(3-7-19)13-23(14-16-8-10-22-11-9-16)20(24)17-4-5-18(21)12-17/h2-3,6-11,17-18H,4-5,12-14,21H2,1H3/t17-,18+/m0/s1
• InChIKey: UWHJJTQJJDGRME-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(4-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(4-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(4-methoxybenzyl)-N-(pyridin-4-ylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4681116
• LogD (pH = 7.4): -0.9558535
• Log P: 1.6659995
• 摩尔折射率: 97.719 cm^3
• 极化性: 38.274837 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.22
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6