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

• ChemBase编号: 558313
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCCC4)CCC3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c[nH]c(cc1=O)C)C1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-15-12-18(25)17(13-22-15)19(26)23-11-9-21(14-23)8-5-10-24(20(21)27)16-6-3-2-4-7-16/h12-13,16H,2-11,14H2,1H3,(H,22,25)
• InChIKey: CUCCCNZAJNGESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(6-methyl-4-oxo-1,4-dihydropyridin-3-yl)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): 1.4546541
• LogD (pH = 7.4): 1.4546487
• Log P: 1.4546565
• 摩尔折射率: 104.7525 cm^3
• 极化性: 39.651295 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: 0.83
• LOG S: -2.62
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2