2-(2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 521032
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)c([nH]c(=O)cc1C)C
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C19H27N3O3/c1-4-8-21-9-5-6-19(18(21)25)7-10-22(12-19)17(24)16-13(2)11-15(23)20-14(16)3/h11H,4-10,12H2,1-3H3,(H,20,23)
• InChIKey: ODDMFBRBIFRFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• LogD (pH = 5.5): 0.36899492
• LogD (pH = 7.4): 0.36890665
• Log P: 0.36899868
• 摩尔折射率: 97.6467 cm^3
• 极化性: 36.699272 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
• Acid pKa: 11.021409
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 0.84
• LOG S: -2.44
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1