(1S,3R)-3-amino-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

• ChemBase编号: 546298
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N(Cc1ccc(cc1)CC)CCOC)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: COCCN(C(=O)[C@H]1CC[C@H](C1)N)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H28N2O2/c1-3-14-4-6-15(7-5-14)13-20(10-11-22-2)18(21)16-8-9-17(19)12-16/h4-7,16-17H,3,8-13,19H2,1-2H3/t16-,17+/m0/s1
• InChIKey: PPLRLRCJNXUUNE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(4-ethylbenzyl)-N-(2-methoxyethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79662627
• LogD (pH = 7.4): -0.39234886
• Log P: 2.2278848
• 摩尔折射率: 89.4858 cm^3
• 极化性: 35.04691 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.25
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7