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

• ChemBase编号: 700331
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(N(C)C)cccc3)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1N(C)C)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-22(2)17-9-5-3-8-15(17)19(24)23-11-16-14-7-4-6-10-18(14)27-13-21(16,12-23)20(25)26/h3-10,16H,11-13H2,1-2H3,(H,25,26)/t16-,21-/m1/s1
• InChIKey: QTKJIRJHKRICQC-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0736823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83542657
• LogD (pH = 7.4): -0.8315593
• Log P: 2.155424
• 摩尔折射率: 102.0295 cm^3
• 极化性: 38.371666 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.14
• LOG S: -3.7
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3