(1R,3S)-3-amino-N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 396464
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OCC)C)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)[C@@H]1CCC[C@@H](C1)N)C)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-3-22-16-8-7-14(18)9-13(16)11-20(2)17(21)12-5-4-6-15(19)10-12/h7-9,12,15H,3-6,10-11,19H2,1-2H3/t12-,15+/m1/s1
• InChIKey: HGAZHJMIRLORPM-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-(5-chloro-2-ethoxybenzyl)-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45990482
• LogD (pH = 7.4): -0.056050505
• Log P: 2.5646203
• 摩尔折射率: 89.4177 cm^3
• 极化性: 35.123646 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.73
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5