[(2S,6S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 839269
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: N1(C(=O)c2c3[nH]c(c(c3ccc2)C)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cccc2c1[nH]c(c2C)C)cccc3
• InChI: InChI=1S/C23H24N2O3/c1-14-15(2)24-21-16(14)7-5-8-18(21)22(27)25-10-19-17-6-3-4-9-20(17)28-13-23(19,11-25)12-26/h3-9,19,24,26H,10-13H2,1-2H3/t19-,23-/m1/s1
• InChIKey: CANXHTMCSWYASO-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(2,3-dimethyl-1H-indole-7-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-(2,3-dimethyl-1H-indole-7-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-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.944503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5298944
• LogD (pH = 7.4): 2.5298944
• Log P: 2.5298944
• 摩尔折射率: 108.9358 cm^3
• 极化性: 42.377064 Å^3
• 极化表面积: 65.56 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: 2
• Log P: 2.55
• LOG S: -4.12
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2