(1r,4r)-4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-amido)cyclohexane-1-carboxylic acid

• ChemBase编号: 760033
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C18H24N2O3/c1-20-11-14-5-3-2-4-13(14)10-16(20)17(21)19-15-8-6-12(7-9-15)18(22)23/h2-5,12,15-16H,6-11H2,1H3,(H,19,21)(H,22,23)/t12-,15-,16?
• InChIKey: HYOPEXBCWMWIOW-KHHMHPKESA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-amido)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-amido)cyclohexane-1-carboxylic acid
• 别名: trans-4-{[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]amino}cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8785033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5201574
• LogD (pH = 7.4): -0.93662786
• Log P: -0.53071916
• 摩尔折射率: 87.7132 cm^3
• 极化性: 34.21403 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.7
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3