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

• ChemBase编号: 692963
• 分子式: C19H23F3N4O3
• 平均质量: 412.4061296
• 单一同位素质量: 412.17222528
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O3/c20-19(21,22)13-6-4-12(5-7-13)17(28)25-9-10-26-15(11-25)16(27)24-14(18(26)29)3-1-2-8-23/h4-7,14-15H,1-3,8-11,23H2,(H,24,27)/t14-,15+/m0/s1
• InChIKey: VSIXAPNNIDNOIN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(4-aminobutyl)-8-[4-(trifluoromethyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(4-aminobutyl)-8-[4-(trifluoromethyl)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-aminobutyl)-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: 9.781905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5540528
• LogD (pH = 7.4): -2.0811477
• Log P: -0.10925516
• 摩尔折射率: 99.0206 cm^3
• 极化性: 37.129635 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.5
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5