[(2S,6S)-4-(quinoline-7-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 416607
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: N1(C(=O)c2cc3ncccc3cc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc2c(c1)nccc2)cccc3
• InChI: InChI=1S/C22H20N2O3/c25-13-22-12-24(11-18(22)17-5-1-2-6-20(17)27-14-22)21(26)16-8-7-15-4-3-9-23-19(15)10-16/h1-10,18,25H,11-14H2/t18-,22-/m1/s1
• InChIKey: JOPVMHPITLLWRK-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(quinoline-7-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(quinoline-7-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(quinolin-7-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8746915
• LogD (pH = 7.4): 1.8757902
• Log P: 1.8758043
• 摩尔折射率: 101.5797 cm^3
• 极化性: 40.25896 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.17
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2