[(1-ethylpyrrolidin-3-yl)methyl](1H-indol-4-ylmethyl)methylamine

• ChemBase编号: 842460
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: c12c(CN(CC3CN(CC3)CC)C)cccc1[nH]cc2
• Canonical SMILES: CCN1CCC(C1)CN(Cc1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C17H25N3/c1-3-20-10-8-14(12-20)11-19(2)13-15-5-4-6-17-16(15)7-9-18-17/h4-7,9,14,18H,3,8,10-13H2,1-2H3
• InChIKey: LCRZPNVKXOTKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-3-yl)methyl](1H-indol-4-ylmethyl)methylamine
• IUPAC传统名: [(1-ethylpyrrolidin-3-yl)methyl](1H-indol-4-ylmethyl)methylamine
• 别名: 1-(1-ethylpyrrolidin-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 16.340834
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.418492
• LogD (pH = 7.4): -1.0170803
• Log P: 2.4546075
• 摩尔折射率: 86.0051 cm^3
• 极化性: 34.54177 Å^3
• 极化表面积: 22.27 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: 1
• Log P: 2.87
• LOG S: -2.62
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 5