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

• ChemBase编号: 473986
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(cc(cc3)OC)O)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H19NO6/c1-26-12-6-7-14(16(22)8-12)18(23)21-9-15-13-4-2-3-5-17(13)27-11-20(15,10-21)19(24)25/h2-8,15,22H,9-11H2,1H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: HZLLORBWQNUVKT-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4838593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.37108597
• LogD (pH = 7.4): -1.0808136
• Log P: 2.379377
• 摩尔折射率: 96.045 cm^3
• 极化性: 36.726196 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: 2.87
• LOG S: -3.76
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 3