(1R,3S)-3-amino-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 684454
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C(=O)(NCc1cc(c2ccccc2)ccc1)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N2O/c21-19-11-5-10-18(13-19)20(23)22-14-15-6-4-9-17(12-15)16-7-2-1-3-8-16/h1-4,6-9,12,18-19H,5,10-11,13-14,21H2,(H,22,23)/t18-,19+/m1/s1
• InChIKey: HXQLQTQXIPTVIB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-(biphenyl-3-ylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.01061
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.16046321
• LogD (pH = 7.4): 0.564315
• Log P: 3.184988
• 摩尔折射率: 93.6406 cm^3
• 极化性: 38.102192 Å^3
• 极化表面积: 55.12 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: 2
• Log P: 2.87
• LOG S: -3.9
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4