9-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 597939
• 分子式: C19H26ClN3O4
• 平均质量: 395.88044
• 单一同位素质量: 395.16118401
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCOC)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2c[nH]c(=O)c(c2)Cl)CCC1=O
• InChI: InChI=1S/C19H26ClN3O4/c1-27-10-2-7-23-13-19(4-3-16(23)24)5-8-22(9-6-19)18(26)14-11-15(20)17(25)21-12-14/h11-12H,2-10,13H2,1H3,(H,21,25)
• InChIKey: HTLVRCZUZGXWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.242686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34943238
• LogD (pH = 7.4): -0.354845
• Log P: -0.34936148
• 摩尔折射率: 103.5224 cm^3
• 极化性: 39.308952 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.66
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5