[2-(1H-indol-3-yl)ethyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 560463
• 分子式: C22H27N3
• 平均质量: 333.46988
• 单一同位素质量: 333.22049788
• SMILES: N1(CC(CN(CCc2c[nH]c3c2cccc3)C)CC1)c1ccccc1
• Canonical SMILES: CN(CC1CCN(C1)c1ccccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N3/c1-24(13-12-19-15-23-22-10-6-5-9-21(19)22)16-18-11-14-25(17-18)20-7-3-2-4-8-20/h2-10,15,18,23H,11-14,16-17H2,1H3
• InChIKey: UBBZPQXZIAOMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-indol-3-yl)ethyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: [2-(1H-indol-3-yl)ethyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: 2-(1H-indol-3-yl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 17.164833
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.81641096
• LogD (pH = 7.4): 1.7943645
• Log P: 4.2775807
• 摩尔折射率: 106.51 cm^3
• 极化性: 41.850784 Å^3
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.11
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 6