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

• ChemBase编号: 424538
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC(C)(C)C)CCC3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c[nH]c(cc1=O)C)CC(C)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-14-10-16(24)15(11-21-14)17(25)22-9-7-20(13-22)6-5-8-23(18(20)26)12-19(2,3)4/h10-11H,5-9,12-13H2,1-4H3,(H,21,24)
• InChIKey: XDRCATNTQMWXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[(6-methyl-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.123534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2776871
• LogD (pH = 7.4): 1.2776822
• Log P: 1.27769
• 摩尔折射率: 101.8806 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: 0.53
• LOG S: -2.27
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3