(1R,3S)-3-amino-N-{[2-(benzyloxy)phenyl]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 461236
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(NCc1c(OCc2ccccc2)cccc1)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)NCc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c22-19-11-6-10-17(13-19)21(24)23-14-18-9-4-5-12-20(18)25-15-16-7-2-1-3-8-16/h1-5,7-9,12,17,19H,6,10-11,13-15,22H2,(H,23,24)/t17-,19+/m1/s1
• InChIKey: OXRRILHKPADGEL-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-{[2-(benzyloxy)phenyl]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-{[2-(benzyloxy)phenyl]methyl}cyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-[2-(benzyloxy)benzyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.615767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0800397
• LogD (pH = 7.4): 0.48389167
• Log P: 3.1045647
• 摩尔折射率: 99.5802 cm^3
• 极化性: 39.185883 Å^3
• 极化表面积: 64.35 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.96
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 6