2-methyl-9-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 512933
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(=O)NC(CC(=O)N2CCC3(CN(C(=O)CC3)C)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c1-22-13-20(7-6-17(22)24)8-10-23(11-9-20)18(25)12-16-14-4-2-3-5-15(14)19(26)21-16/h2-5,16H,6-13H2,1H3,(H,21,26)
• InChIKey: ZWCYWCFAZBQZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.245795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.098505184
• LogD (pH = 7.4): 0.09850539
• Log P: 0.09850545
• 摩尔折射率: 97.8196 cm^3
• 极化性: 37.349125 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.14
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2