7-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 716404
• 分子式: C15H18ClN3O4
• 平均质量: 339.77412
• 单一同位素质量: 339.09858375
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C15H18ClN3O4/c1-8-10(12(20)17-9(2)11(8)16)13(21)19-5-4-15(7-19)6-18(3)14(22)23-15/h4-7H2,1-3H3,(H,17,20)
• InChIKey: LFRIDGMZADVPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 9.67198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23620583
• LogD (pH = 7.4): -0.23823027
• Log P: -0.23617944
• 摩尔折射率: 84.9536 cm^3
• 极化性: 32.001106 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.48
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 1