[(2S,6S)-4-[(4-chloro-3-fluorophenyl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 753148
• 分子式: C20H21ClFNO3
• 平均质量: 377.8370432
• 单一同位素质量: 377.11939944
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1cc(c(cc1)Cl)F)CO
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ccc(c(c1)F)Cl)CO
• InChI: InChI=1S/C20H21ClFNO3/c1-25-14-3-4-15-16-9-23(8-13-2-5-17(21)18(22)6-13)10-20(16,11-24)12-26-19(15)7-14/h2-7,16,24H,8-12H2,1H3/t16-,20-/m1/s1
• InChIKey: YBHQSDLUDBJCEQ-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(4-chloro-3-fluorophenyl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[(4-chloro-3-fluorophenyl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(4-chloro-3-fluorobenzyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9793764
• LogD (pH = 7.4): 2.6081462
• Log P: 2.9506295
• 摩尔折射率: 98.8137 cm^3
• 极化性: 38.197895 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.8
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4