[(2S,6S)-4-(4-chloro-3-methylbenzoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 764547
• 分子式: C20H20ClNO3
• 平均质量: 357.8307
• 单一同位素质量: 357.11317119
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(c(c1)C)Cl)cccc3
• InChI: InChI=1S/C20H20ClNO3/c1-13-8-14(6-7-17(13)21)19(24)22-9-16-15-4-2-3-5-18(15)25-12-20(16,10-22)11-23/h2-8,16,23H,9-12H2,1H3/t16-,20-/m1/s1
• InChIKey: JJCCFWYYSLTIPR-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(4-chloro-3-methylbenzoyl)-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-(4-chloro-3-methylbenzoyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(4-chloro-3-methylbenzoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8356156
• LogD (pH = 7.4): 2.8356156
• Log P: 2.8356156
• 摩尔折射率: 97.5044 cm^3
• 极化性: 37.284584 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2