4-cyclopropyl-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-methylpyrrolidin-2-one

• ChemBase编号: 354565
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CC(CC1=O)(C)C1CC1
• InChI: InChI=1S/C17H24N2O2/c1-11-8-18-14(12(2)16(11)21-4)9-19-10-17(3,7-15(19)20)13-5-6-13/h8,13H,5-7,9-10H2,1-4H3
• InChIKey: VRIHTWZCXMAQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-methylpyrrolidin-2-one
• IUPAC传统名: 4-cyclopropyl-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-methylpyrrolidin-2-one
• 别名: 4-cyclopropyl-1-[(4-methoxy-3,5-dimethylpyridin-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): 1.161777
• LogD (pH = 7.4): 2.0554705
• Log P: 2.1123464
• 摩尔折射率: 81.8508 cm^3
• 极化性: 31.79881 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: 2.35
• LOG S: -3.31
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4