[(2S,6S)-4-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 780865
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1c(C)c2c(n1C)ccc(c2)F)cccc3
• InChI: InChI=1S/C23H23FN2O3/c1-14-17-9-15(24)7-8-19(17)25(2)21(14)22(28)26-10-18-16-5-3-4-6-20(16)29-13-23(18,11-26)12-27/h3-9,18,27H,10-13H2,1-2H3/t18-,23-/m1/s1
• InChIKey: UINQYHVUMCHVCI-WZONZLPQSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)-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-(5-fluoro-1,3-dimethylindole-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.616712
• LogD (pH = 7.4): 2.616712
• Log P: 2.616712
• 摩尔折射率: 108.7767 cm^3
• 极化性: 42.02869 Å^3
• 极化表面积: 54.7 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: 2.26
• LOG S: -4.01
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2