[(2S,6S)-4-(5-chloro-2-methoxybenzoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 787972
• 分子式: C20H20ClNO4
• 平均质量: 373.8301
• 单一同位素质量: 373.10808581
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1)Cl
• InChI: InChI=1S/C20H20ClNO4/c1-25-17-7-6-13(21)8-15(17)19(24)22-9-16-14-4-2-3-5-18(14)26-12-20(16,10-22)11-23/h2-8,16,23H,9-12H2,1H3/t16-,20-/m1/s1
• InChIKey: IWXUKHMFXNVRPL-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(5-chloro-2-methoxybenzoyl)-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-(5-chloro-2-methoxybenzoyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(5-chloro-2-methoxybenzoyl)-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): 2.164523
• LogD (pH = 7.4): 2.1645231
• Log P: 2.1645231
• 摩尔折射率: 98.9264 cm^3
• 极化性: 38.054504 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.38
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3