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

• ChemBase编号: 415402
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN1CCCC1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)CN1CCCC1
• InChI: InChI=1S/C21H31N5O2/c1-17-12-23-18(13-22-17)14-26-16-21(5-4-19(26)27)6-10-25(11-7-21)20(28)15-24-8-2-3-9-24/h12-13H,2-11,14-16H2,1H3
• InChIKey: JGBQIPUXFDQNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(pyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(pyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(pyrrolidin-1-ylacetyl)-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): -3.4218073
• LogD (pH = 7.4): -1.6522601
• Log P: -0.8991266
• 摩尔折射率: 106.7595 cm^3
• 极化性: 41.53232 Å^3
• 极化表面积: 69.64 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: 0.22
• LOG S: -3.51
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4