(3S,9aR)-3-propyl-8-[4-(trifluoromethyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 667311
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c1-2-3-13-17(27)24-9-8-23(10-14(24)15(25)22-13)16(26)11-4-6-12(7-5-11)18(19,20)21/h4-7,13-14H,2-3,8-10H2,1H3,(H,22,25)/t13-,14+/m0/s1
• InChIKey: JASYOUBMDSZNPC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-propyl-8-[4-(trifluoromethyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-propyl-8-[4-(trifluoromethyl)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-propyl-8-[4-(trifluoromethyl)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.122336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5669488
• LogD (pH = 7.4): 1.5662296
• Log P: 1.5669581
• 摩尔折射率: 90.8334 cm^3
• 极化性: 33.79444 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.57
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1