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

• ChemBase编号: 328521
• 分子式: C20H19ClFNO3
• 平均质量: 375.8211632
• 单一同位素质量: 375.10374937
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1c(F)ccc(c1Cl)C)cccc3
• InChI: InChI=1S/C20H19ClFNO3/c1-12-6-7-15(22)17(18(12)21)19(25)23-8-14-13-4-2-3-5-16(13)26-11-20(14,9-23)10-24/h2-7,14,24H,8-11H2,1H3/t14-,20-/m1/s1
• InChIKey: MHFDAFMURDUJGF-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(2-chloro-6-fluoro-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-(2-chloro-6-fluoro-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-(2-chloro-6-fluoro-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): 2.9783177
• LogD (pH = 7.4): 2.9783177
• Log P: 2.9783177
• 摩尔折射率: 97.7208 cm^3
• 极化性: 37.016605 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: 2.46
• LOG S: -4.04
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2