2-(dimethylamino)-2-(3-methylphenyl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 484274
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N1CCCC1
• Canonical SMILES: CN(C(C(=O)N1CCCC1)c1cccc(c1)C)C
• InChI: InChI=1S/C15H22N2O/c1-12-7-6-8-13(11-12)14(16(2)3)15(18)17-9-4-5-10-17/h6-8,11,14H,4-5,9-10H2,1-3H3
• InChIKey: XDHDWYBCZKVGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-(pyrrolidin-1-yl)ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-(1-pyrrolidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.27176383
• LogD (pH = 7.4): 1.8644813
• Log P: 2.1642106
• 摩尔折射率: 74.6284 cm^3
• 极化性: 28.836233 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.27
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3