8-cyclopentanecarbonyl-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 615330
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C1CCCC1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)C1CCCC1
• InChI: InChI=1S/C21H30N4O2/c1-16-11-23-18(12-22-16)13-25-15-21(9-7-19(25)26)8-4-10-24(14-21)20(27)17-5-2-3-6-17/h11-12,17H,2-10,13-15H2,1H3
• InChIKey: HVZXKZQVWAZLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopentanecarbonyl-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-cyclopentanecarbonyl-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(cyclopentylcarbonyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.628401
• LogD (pH = 7.4): 0.62841827
• Log P: 0.6284185
• 摩尔折射率: 102.2367 cm^3
• 极化性: 40.003586 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.89
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3