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

• ChemBase编号: 587211
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC(C)C)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C18H24ClN3O3/c1-12(2)10-22-11-18(8-15(22)23)3-5-21(6-4-18)17(25)13-7-14(19)16(24)20-9-13/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,20,24)
• InChIKey: XFTNQTOSTMJFCQ-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-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2-isobutyl-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): 0.4373175
• LogD (pH = 7.4): 0.43190527
• Log P: 0.4373888
• 摩尔折射率: 96.7567 cm^3
• 极化性: 36.74652 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.1
• LOG S: -3.26
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3