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

• ChemBase编号: 780940
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C19H25NO3/c21-18(11-16-10-9-14-3-1-2-4-17(14)16)20-12-13-5-7-15(8-6-13)19(22)23/h1-4,13,15-16H,5-12H2,(H,20,21)(H,22,23)/t13-,15-,16?
• InChIKey: ALQBJRUEXBNWDG-CCNKZBJGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.416592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0297427
• LogD (pH = 7.4): 0.27088103
• Log P: 3.1460385
• 摩尔折射率: 88.458 cm^3
• 极化性: 34.45222 Å^3
• 极化表面积: 66.4 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: 2
• Log P: 2.63
• LOG S: -3.75
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5