1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(1H-indol-3-yl)ethan-1-one

• ChemBase编号: 497133
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N2O2/c25-15-18-5-3-4-16(11-18)10-17-8-9-24(14-17)22(26)12-19-13-23-21-7-2-1-6-20(19)21/h1-7,11,13,17,23,25H,8-10,12,14-15H2
• InChIKey: CMLRSJIBMJRBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
• 别名: (3-{[1-(1H-indol-3-ylacetyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.964787
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9319587
• LogD (pH = 7.4): 2.9319587
• Log P: 2.9319587
• 摩尔折射率: 103.5922 cm^3
• 极化性: 40.98421 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.0
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5