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

• ChemBase编号: 768510
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1c(ncs1)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C19H20N2O4S/c1-12-16(26-11-20-12)6-7-17(22)21-8-14-13-4-2-3-5-15(13)25-10-19(14,9-21)18(23)24/h2-5,11,14H,6-10H2,1H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: PZCRBJSRWJBRQA-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1689363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1651567
• LogD (pH = 7.4): -1.5328327
• Log P: 1.4115347
• 摩尔折射率: 95.9913 cm^3
• 极化性: 37.038506 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4