(2R,6R)-4-(dimethyl-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: 518063
• 分子式: C18H18N2O4S
• 平均质量: 358.41152
• 单一同位素质量: 358.09872807
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nc(s3)C)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C18H18N2O4S/c1-10-15(25-11(2)19-10)16(21)20-7-13-12-5-3-4-6-14(12)24-9-18(13,8-20)17(22)23/h3-6,13H,7-9H2,1-2H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: QSYGFJKOTGXFIE-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(dimethyl-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)-4-(dimethyl-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*)-2-[(2,4-dimethyl-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: 4.146435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13836126
• LogD (pH = 7.4): -1.8362699
• Log P: 1.2362806
• 摩尔折射率: 91.6256 cm^3
• 极化性: 34.943073 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2