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

• ChemBase编号: 601297
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1cn(nc1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-20-7-12(6-19-20)8-21-9-15-14-4-3-13(24-2)5-16(14)25-11-18(15,10-21)17(22)23/h3-7,15H,8-11H2,1-2H3,(H,22,23)/t15-,18-/m1/s1
• InChIKey: ZRDYBXJIWDXBRN-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[(1-methyl-1H-pyrazol-4-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-[(1-methylpyrazol-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*)-7-methoxy-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8617356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6268485
• LogD (pH = 7.4): -1.6357466
• Log P: -1.6265514
• 摩尔折射率: 102.6384 cm^3
• 极化性: 35.189045 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.71
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4