8-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 769281
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: C12CN(C(=O)CSCCN3CCCC3)CCN1CCNC2=O
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)NCC2)CSCCN1CCCC1
• InChI: InChI=1S/C15H26N4O2S/c20-14(12-22-10-9-17-4-1-2-5-17)19-8-7-18-6-3-16-15(21)13(18)11-19/h13H,1-12H2,(H,16,21)
• InChIKey: PMLQZBVJYSPGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.092874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1912193
• LogD (pH = 7.4): -2.5048573
• Log P: -1.0223373
• 摩尔折射率: 89.1327 cm^3
• 极化性: 34.72432 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.39
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5