2-(2-hydroxyethyl)-9-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 678040
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccc([nH]c2=O)C(C)C)CCC1=O
• InChI: InChI=1S/C20H29N3O4/c1-14(2)16-4-3-15(18(26)21-16)19(27)22-9-7-20(8-10-22)6-5-17(25)23(13-20)11-12-24/h3-4,14,24H,5-13H2,1-2H3,(H,21,26)
• InChIKey: YHNXKFKKXLCRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.6937065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4714792
• LogD (pH = 7.4): -0.47167185
• Log P: -0.47147623
• 摩尔折射率: 104.0043 cm^3
• 极化性: 39.181156 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.88
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 4