8-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 719211
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C20H29N3O3/c1-13(2)11-23-12-20(10-16(23)24)5-7-22(8-6-20)19(26)17-14(3)9-15(4)21-18(17)25/h9,13H,5-8,10-12H2,1-4H3,(H,21,25)
• InChIKey: KUGAUDVFEQFTOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 11.033967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.374224
• LogD (pH = 7.4): 0.37413695
• Log P: 0.37422633
• 摩尔折射率: 102.1416 cm^3
• 极化性: 38.5362 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: 1.09
• LOG S: -2.75
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3