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

• ChemBase编号: 696371
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: [C@@]12([C@H](CN(C(=O)c3nc(c[nH]3)C)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1[nH]cc(n1)C)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-10-6-19-15(20-10)16(22)21-7-13-12-4-3-11(25-2)5-14(12)26-9-18(13,8-21)17(23)24/h3-6,13H,7-9H2,1-2H3,(H,19,20)(H,23,24)/t13-,18-/m1/s1
• InChIKey: YTKYCYMYXQBXNP-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7763336
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4093744
• LogD (pH = 7.4): -2.8952847
• Log P: -0.014875527
• 摩尔折射率: 91.0876 cm^3
• 极化性: 34.752842 Å^3
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.77
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 3