(2R,6R)-4-(quinoline-7-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 680073
• 分子式: C22H18N2O4
• 平均质量: 374.38932
• 单一同位素质量: 374.12665707
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc3ncccc3cc1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)c1ccc2c(c1)nccc2
• InChI: InChI=1S/C22H18N2O4/c25-20(15-8-7-14-4-3-9-23-18(14)10-15)24-11-17-16-5-1-2-6-19(16)28-13-22(17,12-24)21(26)27/h1-10,17H,11-13H2,(H,26,27)/t17-,22-/m1/s1
• InChIKey: GHSNEOMQAXUGSB-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(quinoline-7-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-(quinoline-7-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-(quinolin-7-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.887018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63933796
• LogD (pH = 7.4): -0.91640866
• Log P: 2.0144477
• 摩尔折射率: 101.5222 cm^3
• 极化性: 40.14456 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.71
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2