(2R,6R)-4-[(2-ethyl-1,3-thiazol-4-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: 623073
• 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)Cc1nc(sc1)CC)C(=O)O
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C19H22N2O4S/c1-3-17-20-12(9-26-17)7-21-8-15-14-5-4-13(24-2)6-16(14)25-11-19(15,10-21)18(22)23/h4-6,9,15H,3,7-8,10-11H2,1-2H3,(H,22,23)/t15-,19-/m1/s1
• InChIKey: IZCUARHIXDRHSU-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(2-ethyl-1,3-thiazol-4-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-[(2-ethyl-1,3-thiazol-4-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-ethyl-1,3-thiazol-4-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: 3.1980412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4803161
• LogD (pH = 7.4): -0.5500496
• Log P: -0.48129067
• 摩尔折射率: 97.4888 cm^3
• 极化性: 38.008995 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.19
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5