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

• ChemBase编号: 377428
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc(c(cc1)C)O)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(c(c1)O)C)cccc3
• InChI: InChI=1S/C20H19NO5/c1-12-6-7-13(8-16(12)22)18(23)21-9-15-14-4-2-3-5-17(14)26-11-20(15,10-21)19(24)25/h2-8,15,22H,9-11H2,1H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: DYRZGJIQGSROAK-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6531138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5562802
• LogD (pH = 7.4): -0.9301152
• Log P: 2.4004695
• 摩尔折射率: 94.623 cm^3
• 极化性: 35.940327 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.19
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2