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

• ChemBase编号: 817024
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCc1cnccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCc1cccnc1
• InChI: InChI=1S/C15H19N3O3/c1-17-10-15(21-14(17)20)6-8-18(11-15)13(19)5-4-12-3-2-7-16-9-12/h2-3,7,9H,4-6,8,10-11H2,1H3
• InChIKey: SHQDRDMNNYDTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(pyridin-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[3-(pyridin-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[3-(3-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): -0.048336234
• LogD (pH = 7.4): 0.042253297
• Log P: 0.04357549
• 摩尔折射率: 75.8264 cm^3
• 极化性: 29.536488 Å^3
• 极化表面积: 62.74 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: -0.03
• LOG S: -1.29
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3