8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 458295
• 分子式: C14H16F3N5O2
• 平均质量: 343.3043496
• 单一同位素质量: 343.12560944
• SMILES: C12N(C(=O)CNC1=O)CCN(c1nc(ccn1)CCC(F)(F)F)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H16F3N5O2/c15-14(16,17)3-1-9-2-4-18-13(20-9)21-5-6-22-10(8-21)12(24)19-7-11(22)23/h2,4,10H,1,3,5-8H2,(H,19,24)
• InChIKey: ATRWPKJUMNQKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.1603565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17572425
• LogD (pH = 7.4): 0.18442906
• Log P: 0.18521756
• 摩尔折射率: 78.0106 cm^3
• 极化性: 28.551329 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.87
• LOG S: -2.27
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3