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

• ChemBase编号: 402729
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C15H19N3O4/c1-10-4-5-11(12(19)16-10)13(20)18-7-3-6-15(9-18)8-17(2)14(21)22-15/h4-5H,3,6-9H2,1-2H3,(H,16,19)
• InChIKey: BPSDOFZSNKIPFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47077715
• LogD (pH = 7.4): -0.47094578
• Log P: -0.47077447
• 摩尔折射率: 80.6 cm^3
• 极化性: 30.095007 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
• Acid pKa: 10.751398

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.04
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 1