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

• ChemBase编号: 385615
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(nccc1OC)CN1CC(CC1=O)(C)C1CC1
• InChI: InChI=1S/C16H22N2O3/c1-16(11-4-5-11)8-14(19)18(10-16)9-12-15(21-3)13(20-2)6-7-17-12/h6-7,11H,4-5,8-10H2,1-3H3
• InChIKey: LIUQLMAFHYXRMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7099381
• LogD (pH = 7.4): 0.9241991
• Log P: 0.92783237
• 摩尔折射率: 78.2316 cm^3
• 极化性: 30.802654 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.76
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5