2,2-dimethylpropyl 2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 640694
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)OCC(C)(C)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C21H32N4O3/c1-16-11-23-17(12-22-16)13-25-14-21(6-5-18(25)26)7-9-24(10-8-21)19(27)28-15-20(2,3)4/h11-12H,5-10,13-15H2,1-4H3
• InChIKey: KXTFXAGWTUCKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: 2,2-dimethylpropyl 2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0451574
• LogD (pH = 7.4): 1.0451725
• Log P: 1.0451726
• 摩尔折射率: 105.5554 cm^3
• 极化性: 41.436512 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.23
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5