5-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 637350
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: N#Cc1cc(C(=O)N2CCN(CC2)C2CN3CCC2CC3)c([nH]c1=O)C
• InChI: InChI=1S/C19H25N5O2/c1-13-16(10-15(11-20)18(25)21-13)19(26)24-8-6-23(7-9-24)17-12-22-4-2-14(17)3-5-22/h10,14,17H,2-9,12H2,1H3,(H,21,25)
• InChIKey: JQSPHJNJWIFIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.9111776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8103929
• LogD (pH = 7.4): -2.10085
• Log P: -1.992494
• 摩尔折射率: 100.5532 cm^3
• 极化性: 37.655018 Å^3
• 极化表面积: 79.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.35
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 2