3-[4-(1-cyclohexanecarbonylpyrrolidine-2-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 573312
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N2CCN(c3c(C#N)nccn3)CC2)CCC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C(=O)C1CCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C21H28N6O2/c22-15-17-19(24-9-8-23-17)25-11-13-26(14-12-25)21(29)18-7-4-10-27(18)20(28)16-5-2-1-3-6-16/h8-9,16,18H,1-7,10-14H2
• InChIKey: SGHRKQPSVLAHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-cyclohexanecarbonylpyrrolidine-2-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[4-(1-cyclohexanecarbonylpyrrolidine-2-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile
• 别名: 3-(4-{[1-(cyclohexylcarbonyl)pyrrolidin-2-yl]carbonyl}piperazin-1-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4060109
• LogD (pH = 7.4): 1.4060116
• Log P: 1.4060116
• 摩尔折射率: 108.3459 cm^3
• 极化性: 41.249958 Å^3
• 极化表面积: 93.43 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: 0.56
• LOG S: -2.83
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 3