(2R,6R)-4-[4-methyl-2-(propan-2-yl)-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: 371056
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: [C@@]12([C@H](CN(C(=O)c3sc(nc3C)C(C)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1sc(nc1C)C(C)C)cccc3
• InChI: InChI=1S/C20H22N2O4S/c1-11(2)17-21-12(3)16(27-17)18(23)22-8-14-13-6-4-5-7-15(13)26-10-20(14,9-22)19(24)25/h4-7,11,14H,8-10H2,1-3H3,(H,24,25)/t14-,20-/m1/s1
• InChIKey: YQAPFVNAMWRXDY-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[4-methyl-2-(propan-2-yl)-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-(2-isopropyl-4-methyl-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-isopropyl-4-methyl-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: 4.015151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98090875
• LogD (pH = 7.4): -0.6728314
• Log P: 2.4798026
• 摩尔折射率: 100.827 cm^3
• 极化性: 38.60144 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: 2.44
• LOG S: -4.1
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3