8-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 749429
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2c[nH]c(=O)c(c2)Cl)CCC1=O
• InChI: InChI=1S/C17H22ClN3O3/c1-2-20-10-17(6-4-14(20)22)5-3-7-21(11-17)16(24)12-8-13(18)15(23)19-9-12/h8-9H,2-7,10-11H2,1H3,(H,19,23)
• InChIKey: UNRWVSNNZYBRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.242681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15029798
• LogD (pH = 7.4): 0.14488609
• Log P: 0.1503697
• 摩尔折射率: 92.2081 cm^3
• 极化性: 34.916588 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.72
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2