1-(2H3)methyl-5-(5-methylpyridin-3-yl)pyrrolidin-2-one

• ChemBase编号: 173466
• 分子式: C11H14N2O
• 平均质量: 190.24166
• 单一同位素质量: 190.11061308
• SMILES: c1(cncc(c1)C1N(C(=O)CC1)C)C
• Canonical SMILES: Cc1cncc(c1)C1CCC(=O)N1C
• InChI: InChI=1S/C11H14N2O/c1-8-5-9(7-12-6-8)10-3-4-11(14)13(10)2/h5-7,10H,3-4H2,1-2H3
• InChIKey: WHWUCUXJDGPSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^2H₃)methyl-5-(5-methylpyridin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(^2H₃)methyl-5-(5-methylpyridin-3-yl)pyrrolidin-2-one
• 别名: 1-(Methyl-d3)-5-(5-methyl-3-pyridinyl)-2-pyrrolidinone; 5-Methylcotinine-d3

登记号

• CAS号: 1217003-12-7
• PubChem SID: 164229376
• PubChem CID: 45039789

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.53968346
• LogD (pH = 7.4): 0.72098976
• Log P: 0.72405595
• 摩尔折射率: 54.3217 cm^3
• 极化性: 20.875458 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid