8-[3-(ethanesulfinyl)propanoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 569070
• 分子式: C13H23N3O3S
• 平均质量: 301.40502
• 单一同位素质量: 301.14601261
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)CCS(=O)CC)C
• Canonical SMILES: CCS(=O)CCC(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C13H23N3O3S/c1-3-20(19)9-4-12(17)16-8-7-15-6-5-14(2)13(18)11(15)10-16/h11H,3-10H2,1-2H3
• InChIKey: HEOGVRGTTOXMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(ethanesulfinyl)propanoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[3-(ethanesulfinyl)propanoyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[3-(ethylsulfinyl)propanoyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.72489
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4139376
• LogD (pH = 7.4): -2.3857021
• Log P: -2.38533
• 摩尔折射率: 79.3446 cm^3
• 极化性: 30.828697 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.6
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4