2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 731073
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN1C(=O)CCC1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C21H29N5O3/c1-16-11-23-17(12-22-16)13-26-15-21(5-4-19(26)28)6-9-24(10-7-21)20(29)14-25-8-2-3-18(25)27/h11-12H,2-10,13-15H2,1H3
• InChIKey: FJFZZXAKUIGCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(2-oxopyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.47892
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8510419
• LogD (pH = 7.4): -1.8510269
• Log P: -1.8510268
• 摩尔折射率: 106.385 cm^3
• 极化性: 41.253468 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.62
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4