4-cyclopropyl-1-[(2-methoxypyridin-3-yl)methyl]-4-methylpyrrolidin-2-one

• ChemBase编号: 369772
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1CN1CC(CC1=O)(C)C1CC1
• InChI: InChI=1S/C15H20N2O2/c1-15(12-5-6-12)8-13(18)17(10-15)9-11-4-3-7-16-14(11)19-2/h3-4,7,12H,5-6,8-10H2,1-2H3
• InChIKey: QVDLKAMDBKTLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-1-[(2-methoxypyridin-3-yl)methyl]-4-methylpyrrolidin-2-one
• IUPAC传统名: 4-cyclopropyl-1-[(2-methoxypyridin-3-yl)methyl]-4-methylpyrrolidin-2-one
• 别名: 4-cyclopropyl-1-[(2-methoxypyridin-3-yl)methyl]-4-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5978314
• LogD (pH = 7.4): 1.5984809
• Log P: 1.5984893
• 摩尔折射率: 72.6041 cm^3
• 极化性: 28.274471 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.59
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4