3,5-dimethyl-2-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 525198
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(N2C(=O)CCC2)CCC1)C
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C17H25N3O2/c1-12-9-18-15(13(2)17(12)22)11-19-7-3-5-14(10-19)20-8-4-6-16(20)21/h9,14H,3-8,10-11H2,1-2H3,(H,18,22)
• InChIKey: XTHCVJOCPBTECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 3,5-dimethyl-2-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-pyridin-4-one
• 别名: 3,5-dimethyl-2-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.8379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85670006
• LogD (pH = 7.4): 0.6456386
• Log P: 0.86686826
• 摩尔折射率: 87.817 cm^3
• 极化性: 33.316284 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.11
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3