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

• ChemBase编号: 768046
• 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)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1CC(CC1=O)(C)C1CC1
• InChI: InChI=1S/C15H20N2O2/c1-15(11-3-4-11)8-14(18)17(10-15)9-12-7-13(19-2)5-6-16-12/h5-7,11H,3-4,8-10H2,1-2H3
• InChIKey: AMHXDBVTLJMRCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-1-[(4-methoxypyridin-2-yl)methyl]-4-methylpyrrolidin-2-one
• IUPAC传统名: 4-cyclopropyl-1-[(4-methoxypyridin-2-yl)methyl]-4-methylpyrrolidin-2-one
• 别名: 4-cyclopropyl-1-[(4-methoxypyridin-2-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): 0.7772838
• LogD (pH = 7.4): 1.0796732
• Log P: 1.0855036
• 摩尔折射率: 71.7684 cm^3
• 极化性: 28.268984 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: 1.43
• LOG S: -2.32
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4