2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 615599
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(C(C(=O)NCCCN2C(=O)CCC2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCCN1CCCC1=O)C
• InChI: InChI=1S/C18H27N3O2/c1-14-7-4-8-15(13-14)17(20(2)3)18(23)19-10-6-12-21-11-5-9-16(21)22/h4,7-8,13,17H,5-6,9-12H2,1-3H3,(H,19,23)
• InChIKey: AWQVBGLTOCAAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.650189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7893998
• LogD (pH = 7.4): 0.78563064
• Log P: 1.0672386
• 摩尔折射率: 92.2417 cm^3
• 极化性: 35.558746 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7