6-methyl-2-oxo-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 599804
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C19H24N4O3/c1-13-16(11-15(12-20)18(25)21-13)19(26)23-9-5-14(6-10-23)4-8-22-7-2-3-17(22)24/h11,14H,2-10H2,1H3,(H,21,25)
• InChIKey: KQTCBSBWOSHURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-oxo-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-2-oxo-5-({4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.65

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.875221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6016757
• LogD (pH = 7.4): -1.0836663
• Log P: -0.58582425
• 摩尔折射率: 98.6464 cm^3
• 极化性: 36.56959 Å^3
• 极化表面积: 93.51 Å^2