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

• ChemBase编号: 593795
• 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)Cc1sc(nc1C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H20N2O4S/c1-11-16(26-12(2)20-11)7-17(22)21-8-14-13-5-3-4-6-15(13)25-10-19(14,9-21)18(23)24/h3-6,14H,7-10H2,1-2H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: QXRCILKYCCRIFO-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3245516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.066350445
• LogD (pH = 7.4): -1.7873558
• Log P: 0.9352458
• 摩尔折射率: 95.677 cm^3
• 极化性: 36.960167 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.11
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3