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

• ChemBase编号: 704965
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)CCc1n(ccn1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)CCc1nccn1C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-21-8-6-20-17(21)5-7-22-10-15-14-4-3-13(25-2)9-16(14)26-12-19(15,11-22)18(23)24/h3-4,6,8-9,15H,5,7,10-12H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: NMWGDQHXGXCXGP-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.005368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3500881
• LogD (pH = 7.4): -1.6451131
• Log P: -1.6236036
• 摩尔折射率: 95.6129 cm^3
• 极化性: 36.956947 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.25
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5