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

• ChemBase编号: 369518
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2ccc([nH]c2=O)C(C)C)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-4-22-13-20(8-7-17(22)24)9-11-23(12-10-20)19(26)15-5-6-16(14(2)3)21-18(15)25/h5-6,14H,4,7-13H2,1-3H3,(H,21,25)
• InChIKey: HBCJNLIGXMAGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-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-ethyl-9-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-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: 10.693712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57543075
• LogD (pH = 7.4): 0.5752381
• Log P: 0.57543373
• 摩尔折射率: 102.4606 cm^3
• 极化性: 38.5362 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.44
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3