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

• ChemBase编号: 592065
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1sc(nc1C)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1sc(nc1C)C)C(=O)O
• InChI: InChI=1S/C19H22N2O4S/c1-11-17(26-12(2)20-11)8-21-7-15-14-5-4-13(24-3)6-16(14)25-10-19(15,9-21)18(22)23/h4-6,15H,7-10H2,1-3H3,(H,22,23)/t15-,19-/m1/s1
• InChIKey: HFROKTNREULFTA-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4386218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0112277
• LogD (pH = 7.4): -1.0110904
• Log P: -1.0091542
• 摩尔折射率: 97.7597 cm^3
• 极化性: 37.929462 Å^3
• 极化表面积: 71.89 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: 1
• Log P: 2.49
• LOG S: -6.13
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4