(2R,6R)-11-methoxy-4-[(4-methyl-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: 330525
• 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)Cc1c(nc[nH]1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1[nH]cnc1C)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-11-15(20-10-19-11)7-21-6-14-13-4-3-12(24-2)5-16(13)25-9-18(14,8-21)17(22)23/h3-5,10,14H,6-9H2,1-2H3,(H,19,20)(H,22,23)/t14-,18-/m1/s1
• InChIKey: XWTWVKLZTHKFQZ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[(4-methyl-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-[(5-methyl-3H-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*)-7-methoxy-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9398577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3929496
• LogD (pH = 7.4): -2.090835
• Log P: -2.0923982
• 摩尔折射率: 91.1588 cm^3
• 极化性: 35.200466 Å^3
• 极化表面积: 87.68 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: 2
• Log P: 1.23
• LOG S: -4.82
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4