(1R,3S)-3-amino-N-[(3-chlorophenyl)methyl]-N-cyclopropylcyclohexane-1-carboxamide

• ChemBase编号: 586997
• 分子式: C17H23ClN2O
• 平均质量: 306.83032
• 单一同位素质量: 306.14989105
• SMILES: C(=O)(N(C1CC1)Cc1cc(Cl)ccc1)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N(C1CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O/c18-14-5-1-3-12(9-14)11-20(16-7-8-16)17(21)13-4-2-6-15(19)10-13/h1,3,5,9,13,15-16H,2,4,6-8,10-11,19H2/t13-,15+/m1/s1
• InChIKey: QGMAIFGMMDWXHY-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-[(3-chlorophenyl)methyl]-N-cyclopropylcyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-[(3-chlorophenyl)methyl]-N-cyclopropylcyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-(3-chlorobenzyl)-N-cyclopropylcyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.19347759
• LogD (pH = 7.4): 0.21037738
• Log P: 2.831048
• 摩尔折射率: 85.4171 cm^3
• 极化性: 33.719784 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.45
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4