(1r,4r)-4-{[2-(dimethylamino)-2-(3-methylphenyl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 325645
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(C(C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C19H28N2O3/c1-13-5-4-6-16(11-13)17(21(2)3)18(22)20-12-14-7-9-15(10-8-14)19(23)24/h4-6,11,14-15,17H,7-10,12H2,1-3H3,(H,20,22)(H,23,24)/t14-,15-,17?
• InChIKey: JSTOJGPJQXOMHL-SWHGDLNTSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[2-(dimethylamino)-2-(3-methylphenyl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[2-(dimethylamino)-2-(3-methylphenyl)acetamido]methyl}cyclohexane-1-carboxylic acid
• 别名: trans-4-({[(dimethylamino)(3-methylphenyl)acetyl]amino}methyl)cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0002236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21568507
• LogD (pH = 7.4): -0.031572428
• Log P: 0.21267933
• 摩尔折射率: 94.1756 cm^3
• 极化性: 36.703815 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.71
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6