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

• ChemBase编号: 317553
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(c(nn(c1C)CCC(=O)N1CC2C(=O)N(CCN2CC1)C)C)C(=O)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H27N5O3/c1-12-17(14(3)24)13(2)23(19-12)6-5-16(25)22-10-9-21-8-7-20(4)18(26)15(21)11-22/h15H,5-11H2,1-4H3
• InChIKey: SMUCIJBEVSXRDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.327098
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4770968
• LogD (pH = 7.4): -1.3508356
• Log P: -1.3489658
• 摩尔折射率: 109.0316 cm^3
• 极化性: 37.199154 Å^3
• 极化表面积: 78.75 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: 1.11
• LOG S: -2.79
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4