4-({[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]amino}methyl)-4-ethylhexanenitrile

• ChemBase编号: 494462
• 分子式: C19H37N3
• 平均质量: 307.51718
• 单一同位素质量: 307.2987482
• SMILES: N#CCCC(CNC(CN1CCCC1)C(C)(C)C)(CC)CC
• Canonical SMILES: N#CCCC(CNC(C(C)(C)C)CN1CCCC1)(CC)CC
• InChI: InChI=1S/C19H37N3/c1-6-19(7-2,11-10-12-20)16-21-17(18(3,4)5)15-22-13-8-9-14-22/h17,21H,6-11,13-16H2,1-5H3
• InChIKey: SWHZHWNERXQCBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]amino}methyl)-4-ethylhexanenitrile
• IUPAC传统名: 4-({[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]amino}methyl)-4-ethylhexanenitrile
• 别名: 4-({[2,2-dimethyl-1-(1-pyrrolidinylmethyl)propyl]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): -1.1758885
• LogD (pH = 7.4): 0.74057597
• Log P: 4.0519204
• 摩尔折射率: 95.257 cm^3
• 极化性: 37.92715 Å^3
• 极化表面积: 39.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.18
• 极化表面积: 39.06 Å^2
• 可自由旋转的化学键: 10