(2R,6R)-4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 703952
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1nc(nn1C)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1nc(nn1C)C)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-11-19-15(21(2)20-11)8-22-7-13-12-5-4-6-14(25-3)16(12)26-10-18(13,9-22)17(23)24/h4-6,13H,7-10H2,1-3H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: IQPXXBOCXIGCSV-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-10-methoxy-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-[(dimethyl-1,2,4-triazol-3-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7886016
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.840604
• LogD (pH = 7.4): -2.044916
• Log P: -1.8393738
• 摩尔折射率: 105.7639 cm^3
• 极化性: 36.098667 Å^3
• 极化表面积: 89.71 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: 7
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.13
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 4