8-(2,2-dimethylbutanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 576186
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C(CC)(C)C)CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1)(C)C
• InChI: InChI=1S/C22H33N3O2/c1-4-21(2,3)20(27)25-14-7-11-22(17-25)12-9-19(26)24(16-22)15-10-18-8-5-6-13-23-18/h5-6,8,13H,4,7,9-12,14-17H2,1-3H3
• InChIKey: SUSOTIGJSXBOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylbutanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,2-dimethylbutanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,2-dimethylbutanoyl)-2-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4829268
• LogD (pH = 7.4): 2.5263205
• Log P: 2.526905
• 摩尔折射率: 106.2037 cm^3
• 极化性: 41.693462 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.76
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5