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

• ChemBase编号: 773103
• 分子式: C19H17ClFNO3
• 平均质量: 361.7945832
• 单一同位素质量: 361.08809931
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(c(c1)F)Cl)cccc3
• InChI: InChI=1S/C19H17ClFNO3/c20-15-6-5-12(7-16(15)21)18(24)22-8-14-13-3-1-2-4-17(13)25-11-19(14,9-22)10-23/h1-7,14,23H,8-11H2/t14-,19-/m1/s1
• InChIKey: GHYJSRGZZPJGGG-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(4-chloro-3-fluorobenzoyl)-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-fluorobenzoyl)-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-fluorobenzoyl)-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): 2.4648962
• LogD (pH = 7.4): 2.4648962
• Log P: 2.4648962
• 摩尔折射率: 92.6796 cm^3
• 极化性: 35.26833 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: 2.83
• LOG S: -4.25
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2