7-methyl-2-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 393842
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCN2C(=O)c3c(C2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-21-10-4-8-20(19(21)26)9-12-23(14-20)17(24)7-11-22-13-15-5-2-3-6-16(15)18(22)25/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: UQLQCYWRPOABNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[3-(1-oxo-3H-isoindol-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32977977
• LogD (pH = 7.4): 0.32978013
• Log P: 0.32978016
• 摩尔折射率: 98.4969 cm^3
• 极化性: 37.34939 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.21
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3