(2R,6R)-11-methoxy-4-(4-methyl-1,3-thiazole-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 713437
• 分子式: C18H18N2O5S
• 平均质量: 374.41092
• 单一同位素质量: 374.09364269
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ncs3)C)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1scnc1C)C(=O)O
• InChI: InChI=1S/C18H18N2O5S/c1-10-15(26-9-19-10)16(21)20-6-13-12-4-3-11(24-2)5-14(12)25-8-18(13,7-20)17(22)23/h3-5,9,13H,6-8H2,1-2H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: FMNRCZSCXVZXNY-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9086208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6433667
• LogD (pH = 7.4): -2.2543783
• Log P: 0.95554453
• 摩尔折射率: 93.6481 cm^3
• 极化性: 35.745815 Å^3
• 极化表面积: 88.96 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: 1
• Log P: 0.7
• LOG S: -2.53
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 3