(2R,6R)-11-methoxy-4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 618192
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1n(cnc1)CC(C)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1cncn1CC(C)C)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c1-14(2)8-24-13-22-7-15(24)9-23-10-18-17-5-4-16(27-3)6-19(17)28-12-21(18,11-23)20(25)26/h4-7,13-14,18H,8-12H2,1-3H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: PBHUPJHDUOCWDT-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-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)-11-methoxy-4-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(1-isobutyl-1H-imidazol-5-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8402145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.88485247
• LogD (pH = 7.4): -0.6468314
• Log P: -0.643314
• 摩尔折射率: 105.2082 cm^3
• 极化性: 40.701218 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.9
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6