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

• ChemBase编号: 458277
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)CN(C(=O)C1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)C1CN(C(=O)C1)C
• InChI: InChI=1S/C21H29N5O3/c1-15-10-23-17(11-22-15)13-26-14-21(4-3-18(26)27)5-7-25(8-6-21)20(29)16-9-19(28)24(2)12-16/h10-11,16H,3-9,12-14H2,1-2H3
• InChIKey: XMIHRBSUIQMRIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9503735
• LogD (pH = 7.4): -1.9503583
• Log P: -1.950358
• 摩尔折射率: 106.3863 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.24
• LOG S: -2.36
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3