8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 321319
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C12CN(C(=O)CCc3c([nH]nc3C)C)CCN1CCNC2=O
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)NCC2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H23N5O2/c1-10-12(11(2)18-17-10)3-4-14(21)20-8-7-19-6-5-16-15(22)13(19)9-20/h13H,3-9H2,1-2H3,(H,16,22)(H,17,18)
• InChIKey: WIQSWLXKQBKIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.644952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9833369
• LogD (pH = 7.4): -0.8879966
• Log P: -0.88664454
• 摩尔折射率: 83.6407 cm^3
• 极化性: 31.599455 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.49
• LOG S: -2.32
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3