(2R,6R)-4-(2,3-dimethoxybenzoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 368086
• 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(c(OC)ccc3)OC)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H21NO6/c1-26-17-9-5-7-14(18(17)27-2)19(23)22-10-15-13-6-3-4-8-16(13)28-12-21(15,11-22)20(24)25/h3-9,15H,10-12H2,1-2H3,(H,24,25)/t15-,21-/m1/s1
• InChIKey: SBMLPOXCZLCDNJ-QVKFZJNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.07057499
• LogD (pH = 7.4): -1.4853377
• Log P: 1.8752708
• 摩尔折射率: 100.5273 cm^3
• 极化性: 38.6286 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.5476294
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 2.97
• LOG S: -4.53
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1