3-ethyl-8-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 491786
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-2-23-14-21(28-20(23)27)10-12-24(13-11-21)19(26)16-8-9-17(22-18(16)25)15-6-4-3-5-7-15/h3-9H,2,10-14H2,1H3,(H,22,25)
• InChIKey: VFFSHCLCDNNNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.109162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52445257
• LogD (pH = 7.4): 0.5237115
• Log P: 0.5244624
• 摩尔折射率: 105.4334 cm^3
• 极化性: 39.695026 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.26
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3