(2R,6R)-4-[(1r,4r)-4-methylcyclohexanecarbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 741516
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: [C@@]12([C@H](CN(C1)C(=O)[C@@H]1CC[C@H](CC1)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H25NO4/c1-13-6-8-14(9-7-13)18(22)21-10-16-15-4-2-3-5-17(15)25-12-20(16,11-21)19(23)24/h2-5,13-14,16H,6-12H2,1H3,(H,23,24)/t13-,14-,16-,20-/m1/s1
• InChIKey: IHDXBADWZYDZAY-NOAAKOMESA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(1r,4r)-4-methylcyclohexanecarbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[(1r,4r)-4-methylcyclohexanecarbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(trans-4-methylcyclohexyl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.083733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3076538
• LogD (pH = 7.4): -0.37215215
• Log P: 2.7369604
• 摩尔折射率: 92.6812 cm^3
• 极化性: 36.33456 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.17
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2