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

• ChemBase编号: 791741
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c2ccn(c2ccc1)CC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cccc2c1ccn2CC)cccc3
• InChI: InChI=1S/C23H26N2O2/c1-2-25-11-10-18-17(6-5-8-21(18)25)12-24-13-20-19-7-3-4-9-22(19)27-16-23(20,14-24)15-26/h3-11,20,26H,2,12-16H2,1H3/t20-,23-/m1/s1
• InChIKey: GJGZMVHXQVDLJQ-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(1-ethyl-1H-indol-4-yl)methyl]-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-[(1-ethylindol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(1-ethyl-1H-indol-4-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33474988
• LogD (pH = 7.4): 0.9783977
• Log P: 3.0408
• 摩尔折射率: 108.0611 cm^3
• 极化性: 42.946453 Å^3
• 极化表面积: 37.63 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: 3.64
• LOG S: -3.94
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 4