8-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 853084
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H21N3O4/c24-17-15(7-8-16(22-17)14-5-2-1-3-6-14)18(25)23-11-4-9-20(10-12-23)13-21-19(26)27-20/h1-3,5-8H,4,9-13H2,(H,21,26)(H,22,24)
• InChIKey: ZGTGKOGZQFJGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-oxo-6-phenyl-1,2-dihydro-3-pyridinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 10.108516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46133098
• LogD (pH = 7.4): 0.46058902
• Log P: 0.46134102
• 摩尔折射率: 100.4327 cm^3
• 极化性: 37.859516 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.83
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 2