7-(5-methoxy-4-oxo-1,4-dihydropyridine-2-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 794718
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1cc(=O)c(c[nH]1)OC)CCC2)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C15H19N3O5/c1-17-8-15(23-14(17)21)4-3-5-18(9-15)13(20)10-6-11(19)12(22-2)7-16-10/h6-7H,3-5,8-9H2,1-2H3,(H,16,19)
• InChIKey: LRICPDURSPPZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methoxy-4-oxo-1,4-dihydropyridine-2-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(5-methoxy-4-oxo-1,4-dihydro-2-pyridinyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.243966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50964636
• LogD (pH = 7.4): -0.5154507
• Log P: -0.509571
• 摩尔折射率: 82.3016 cm^3
• 极化性: 30.83729 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: -1.8
• LOG S: -1.32
• 极化表面积: 91.94 Å^2
• 可自由旋转的化学键: 2