2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 632949
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c12[nH]c3c(c2cccc1C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)CC)CCCC3
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc2c1[nH]c1c2CCCC1)CC
• InChI: InChI=1S/C23H33N3O3/c1-2-25(10-11-27)12-16-13-26(14-17(16)15-28)23(29)20-8-5-7-19-18-6-3-4-9-21(18)24-22(19)20/h5,7-8,16-17,24,27-28H,2-4,6,9-15H2,1H3/t16-,17-/m1/s1
• InChIKey: YMONGBWRFXRMDA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(2,3,4,9-tetrahydro-1H-carbazol-8-ylcarbonyl)pyrrolidin-3-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.0966
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.009202
• LogD (pH = 7.4): -0.56458944
• Log P: 1.3073
• 摩尔折射率: 116.4417 cm^3
• 极化性: 45.29926 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -3.1
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7