8-(2,2-dimethylbutanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 532403
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C(CC)(C)C)CCC2)Cc1ccncc1
• Canonical SMILES: CCC(C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-4-20(2,3)19(26)23-13-5-9-21(15-23)10-6-18(25)24(16-21)14-17-7-11-22-12-8-17/h7-8,11-12H,4-6,9-10,13-16H2,1-3H3
• InChIKey: ZDRNJGXODXHMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylbutanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,2-dimethylbutanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,2-dimethylbutanoyl)-2-(4-pyridinylmethyl)-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): 2.0988114
• LogD (pH = 7.4): 2.2068007
• Log P: 2.2084203
• 摩尔折射率: 102.0265 cm^3
• 极化性: 39.84945 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.19
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4