(1r,4r)-4-{[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 367424
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H28N2O3/c1-12-4-5-13(2)20-19(12)17(14(3)23-20)10-18(24)22-11-15-6-8-16(9-7-15)21(25)26/h4-5,15-16,23H,6-11H2,1-3H3,(H,22,24)(H,25,26)/t15-,16-
• InChIKey: IJYWHVZVRVAJDJ-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• 别名: trans-4-({[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino}methyl)cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4352207
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5907419
• LogD (pH = 7.4): 0.8293172
• Log P: 3.6899214
• 摩尔折射率: 102.388 cm^3
• 极化性: 40.221745 Å^3
• 极化表面积: 82.19 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: 3
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5