2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 624760
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)[nH]cc2)CC
• InChI: InChI=1S/C19H27N3O3/c1-2-21(7-8-23)10-16-11-22(12-17(16)13-24)19(25)15-4-3-14-5-6-20-18(14)9-15/h3-6,9,16-17,20,23-24H,2,7-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: PXPASAWEHMVMNQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(1H-indol-6-ylcarbonyl)pyrrolidin-3-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.819468
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.22555
• LogD (pH = 7.4): -1.7809373
• Log P: 0.09095205
• 摩尔折射率: 98.928 cm^3
• 极化性: 38.816425 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: -0.54
• LOG S: -2.57
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7