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

• ChemBase编号: 696750
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(cc(cc3)C)O)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1ccc(cc1O)C)C(=O)O
• InChI: InChI=1S/C21H21NO6/c1-12-3-5-15(17(23)7-12)19(24)22-9-16-14-6-4-13(27-2)8-18(14)28-11-21(16,10-22)20(25)26/h3-8,16,23H,9-11H2,1-2H3,(H,25,26)/t16-,21-/m1/s1
• InChIKey: SXZNKASSEIYDCY-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(2-hydroxy-4-methylbenzoyl)-11-methoxy-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-hydroxy-4-methylbenzoyl)-11-methoxy-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-hydroxy-4-methylbenzoyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5583375
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9565569
• LogD (pH = 7.4): -0.51797396
• Log P: 2.8927982
• 摩尔折射率: 101.0862 cm^3
• 极化性: 38.483448 Å^3
• 极化表面积: 96.3 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: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.53
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 3