5-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]hexanamide

• ChemBase编号: 402807
• 分子式: C13H26N2O
• 平均质量: 226.35834
• 单一同位素质量: 226.20451346
• SMILES: N1(CC(CNC(=O)CCCC(C)C)CC1)C
• Canonical SMILES: CC(CCCC(=O)NCC1CCN(C1)C)C
• InChI: InChI=1S/C13H26N2O/c1-11(2)5-4-6-13(16)14-9-12-7-8-15(3)10-12/h11-12H,4-10H2,1-3H3,(H,14,16)
• InChIKey: AYMKAVYTEGIADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]hexanamide
• IUPAC传统名: 5-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]hexanamide
• 别名: 5-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]hexanamide

理论计算性质

JChem

• Acid pKa: 16.445786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6279857
• LogD (pH = 7.4): -0.060490087
• Log P: 1.5990436
• 摩尔折射率: 67.9104 cm^3
• 极化性: 26.681845 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.44
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6