1-methyl-3-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 824163
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)16-7-6-15(18(24)20(16)3)19(25)21-11-8-14(9-12-21)22-10-4-5-17(22)23/h6-7,13-14H,4-5,8-12H2,1-3H3
• InChIKey: FWMANOYYPZMCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-1-methyl-3-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 6-isopropyl-1-methyl-3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.038461227
• LogD (pH = 7.4): 0.038461924
• Log P: 0.038461935
• 摩尔折射率: 98.0642 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.22
• LOG S: -3.22
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3