3-methyl-7-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 363321
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H23N3O4/c1-11(2)13-6-5-12(14(21)18-13)15(22)20-8-4-7-17(10-20)9-19(3)16(23)24-17/h5-6,11H,4,7-10H2,1-3H3,(H,18,21)
• InChIKey: BJCGUHFGGBUJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(6-isopropyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.693678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41671777
• LogD (pH = 7.4): 0.41652513
• Log P: 0.41672075
• 摩尔折射率: 89.5956 cm^3
• 极化性: 33.75343 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.0
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 2