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

• ChemBase编号: 733365
• 分子式: C20H22FNO2
• 平均质量: 327.3925832
• 单一同位素质量: 327.16345717
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CCc1cc(F)ccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCc1cccc(c1)F)cccc3
• InChI: InChI=1S/C20H22FNO2/c21-16-5-3-4-15(10-16)8-9-22-11-18-17-6-1-2-7-19(17)24-14-20(18,12-22)13-23/h1-7,10,18,23H,8-9,11-14H2/t18-,20-/m1/s1
• InChIKey: SJHDHDOUTLNOPO-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2755317
• LogD (pH = 7.4): 1.4098138
• Log P: 2.7929173
• 摩尔折射率: 92.3007 cm^3
• 极化性: 35.51342 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.43
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4