8-[1-(phenylamino)cyclopentanecarbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 449133
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C12CN(C(=O)C3(Nc4ccccc4)CCCC3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)C1(CCCC1)Nc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c24-17-16-14-23(13-12-22(16)11-10-20-17)18(25)19(8-4-5-9-19)21-15-6-2-1-3-7-15/h1-3,6-7,16,21H,4-5,8-14H2,(H,20,24)
• InChIKey: MWRBQBIICNCZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(phenylamino)cyclopentanecarbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[1-(phenylamino)cyclopentanecarbonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(1-anilinocyclopentyl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.2008915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87364185
• LogD (pH = 7.4): 0.92878324
• Log P: 0.9295335
• 摩尔折射率: 97.0349 cm^3
• 极化性: 37.171062 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.73
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3