5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 706921
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-13-15(11-19)17(23)20-12-16(13)18(24)22-8-4-7-21(9-10-22)14-5-2-3-6-14/h12,14H,2-10H2,1H3,(H,20,23)
• InChIKey: IPVRRRZKHRFCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.0007744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2993422
• LogD (pH = 7.4): -0.9906528
• Log P: -0.85903674
• 摩尔折射率: 92.3244 cm^3
• 极化性: 35.011 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.35
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 2