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

• ChemBase编号: 565367
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)c2cc(=O)[nH]c(c2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cc(C)[nH]c(=O)c1)C1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-14-11-15(12-17(24)21-14)18(25)22-10-8-20(13-22)7-4-9-23(19(20)26)16-5-2-3-6-16/h11-12,16H,2-10,13H2,1H3,(H,21,24)
• InChIKey: MTAKWCIUCBEKST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.96689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60100424
• LogD (pH = 7.4): 0.6009046
• Log P: 0.6010089
• 摩尔折射率: 100.5053 cm^3
• 极化性: 37.8146 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: 0.68
• LOG S: -2.39
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2