9-(2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 500261
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c([nH]c(=O)cc1C)C)C(=O)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCC1=O)CCN(CC2)C(=O)c1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C19H27N3O4/c1-13-11-15(24)20-14(2)17(13)18(26)21-7-5-19(6-8-21)4-3-16(25)22(12-19)9-10-23/h11,23H,3-10,12H2,1-2H3,(H,20,24)
• InChIKey: QDYSXAGAKMCFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.021407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2678026
• LogD (pH = 7.4): -1.2678914
• Log P: -1.2677994
• 摩尔折射率: 99.2156 cm^3
• 极化性: 37.347496 Å^3
• 极化表面积: 89.95 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: 2
• Log P: -0.72
• LOG S: -2.53
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3