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

• ChemBase编号: 470491
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1cc(c(cc1)F)OC)CO
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ccc(c(c1)OC)F)CO
• InChI: InChI=1S/C21H24FNO4/c1-25-15-4-5-16-17-10-23(9-14-3-6-18(22)20(7-14)26-2)11-21(17,12-24)13-27-19(16)8-15/h3-8,17,24H,9-13H2,1-2H3/t17-,21-/m1/s1
• InChIKey: QRTYUUXLXFKLST-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(4-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)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-fluoro-3-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2363542
• LogD (pH = 7.4): 1.5224239
• Log P: 2.1889133
• 摩尔折射率: 100.4721 cm^3
• 极化性: 38.807137 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.05
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5