[(2S,6S)-4-[2-(4-fluorophenoxy)ethyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 621506
• 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)CCOc1ccc(F)cc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCOc1ccc(cc1)F)ccc(c3)OC
• InChI: InChI=1S/C21H24FNO4/c1-25-17-6-7-18-19-11-23(8-9-26-16-4-2-15(22)3-5-16)12-21(19,13-24)14-27-20(18)10-17/h2-7,10,19,24H,8-9,11-14H2,1H3/t19-,21-/m1/s1
• InChIKey: QFRUVAVAXZMCMS-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[2-(4-fluorophenoxy)ethyl]-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-[2-(4-fluorophenoxy)ethyl]-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-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38583383
• LogD (pH = 7.4): 1.3882278
• Log P: 2.2661612
• 摩尔折射率: 99.9485 cm^3
• 极化性: 38.811165 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.54
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6