4-ethyl-4-({[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]amino}methyl)hexanenitrile

• ChemBase编号: 716104
• 分子式: C17H33N3
• 平均质量: 279.46402
• 单一同位素质量: 279.26744807
• SMILES: N#CCCC(CNC(CN1CCCC1)(C)C)(CC)CC
• Canonical SMILES: N#CCCC(CNC(CN1CCCC1)(C)C)(CC)CC
• InChI: InChI=1S/C17H33N3/c1-5-17(6-2,10-9-11-18)14-19-16(3,4)15-20-12-7-8-13-20/h19H,5-10,12-15H2,1-4H3
• InChIKey: SQGMVPLKWMSJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-4-({[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]amino}methyl)hexanenitrile
• IUPAC传统名: 4-ethyl-4-{[2-methyl-1-(pyrrolidin-1-yl)propan-2-ylamino]methyl}hexanenitrile
• 别名: 4-({[1,1-dimethyl-2-(1-pyrrolidinyl)ethyl]amino}methyl)-4-ethylhexanenitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9420071
• LogD (pH = 7.4): -0.043906193
• Log P: 3.067001
• 摩尔折射率: 86.5015 cm^3
• 极化性: 34.23517 Å^3
• 极化表面积: 39.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.18
• 极化表面积: 39.06 Å^2
• 可自由旋转的化学键: 9