8-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 483375
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H20ClN3O3/c1-2-19-10-16(8-13(19)21)3-5-20(6-4-16)15(23)11-7-12(17)14(22)18-9-11/h7,9H,2-6,8,10H2,1H3,(H,18,22)
• InChIKey: YVUNRXKFCDVMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.242686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45017728
• LogD (pH = 7.4): -0.45558995
• Log P: -0.45010644
• 摩尔折射率: 87.7611 cm^3
• 极化性: 33.088196 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.31
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2