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

• ChemBase编号: 464208
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2CC3(C(=O)NCCC3)CC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c24-17-15(7-8-16(22-17)14-5-2-1-3-6-14)18(25)23-12-10-20(13-23)9-4-11-21-19(20)26/h1-3,5-8H,4,9-13H2,(H,21,26)(H,22,24)
• InChIKey: VLNPRIXHBFPPJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27064213
• LogD (pH = 7.4): 0.26990107
• Log P: 0.27065203
• 摩尔折射率: 99.1345 cm^3
• 极化性: 37.146145 Å^3
• 极化表面积: 78.51 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: 2
• Log P: -0.26
• LOG S: -2.85
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 2