3-methyl-7-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 547884
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCn1c(=O)cccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCn1ccccc1=O
• InChI: InChI=1S/C15H19N3O4/c1-16-10-15(22-14(16)21)6-9-18(11-15)13(20)5-8-17-7-3-2-4-12(17)19/h2-4,7H,5-6,8-11H2,1H3
• InChIKey: KOGVEOULSYVYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[3-(2-oxopyridin-1-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.83878094
• LogD (pH = 7.4): -0.8387808
• Log P: -0.8387808
• 摩尔折射率: 79.7427 cm^3
• 极化性: 30.095007 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.0
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3