1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one

• ChemBase编号: 697641
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)Cn2ccc3c2cccc3)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cn1ccc2c1cccc2)CC
• InChI: InChI=1S/C20H29N3O3/c1-2-21(9-10-24)11-17-12-23(13-18(17)15-25)20(26)14-22-8-7-16-5-3-4-6-19(16)22/h3-8,17-18,24-25H,2,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: SRMDKJQJTABXMT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(indol-1-yl)ethanone
• 别名: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(1H-indol-1-ylacetyl)pyrrolidin-3-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.19542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.181476
• LogD (pH = 7.4): -1.7368681
• Log P: 0.13502851
• 摩尔折射率: 102.6531 cm^3
• 极化性: 40.874 Å^3
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.74
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 8