(2R,6R)-4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 829914
• 分子式: C20H22N2O5S
• 平均质量: 402.46408
• 单一同位素质量: 402.12494281
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)Cc1sc(nc1C)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)Cc1sc(nc1C)C)C(=O)O
• InChI: InChI=1S/C20H22N2O5S/c1-11-16(28-12(2)21-11)7-17(23)22-8-14-13-5-4-6-15(26-3)18(13)27-10-20(14,9-22)19(24)25/h4-6,14H,7-10H2,1-3H3,(H,24,25)/t14-,20-/m1/s1
• InChIKey: DUEFAWLRLPHEOL-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-10-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-(dimethyl-1,3-thiazol-5-yl)acetyl]-10-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)acetyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2419195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3116451
• LogD (pH = 7.4): -2.0080774
• Log P: 0.7417195
• 摩尔折射率: 102.1402 cm^3
• 极化性: 39.509224 Å^3
• 极化表面积: 88.96 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: 2.39
• LOG S: -4.17
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 4