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

• ChemBase编号: 446317
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(n3cncc3)cc1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(cc1)n1cncc1)cccc3
• InChI: InChI=1S/C22H19N3O4/c26-20(15-5-7-16(8-6-15)24-10-9-23-14-24)25-11-18-17-3-1-2-4-19(17)29-13-22(18,12-25)21(27)28/h1-10,14,18H,11-13H2,(H,27,28)/t18-,22-/m1/s1
• InChIKey: TXEOQZQCSAOXJY-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8746998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1006533
• LogD (pH = 7.4): 0.137211
• Log P: 1.145944
• 摩尔折射率: 115.5493 cm^3
• 极化性: 40.629253 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.73
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3