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

• ChemBase编号: 718038
• 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)C(C)C)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c1-10(2)14-17(27)24-8-7-23(9-13(24)15(25)22-14)16(26)11-3-5-12(6-4-11)18(19,20)21/h3-6,10,13-14H,7-9H2,1-2H3,(H,22,25)/t13-,14-/m1/s1
• InChIKey: JLVCTCVTLCQNAN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-(propan-2-yl)-8-[4-(trifluoromethyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-isopropyl-8-[4-(trifluoromethyl)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-isopropyl-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: 10.086051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4873521
• LogD (pH = 7.4): 1.4865704
• Log P: 1.4873621
• 摩尔折射率: 90.704 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.31
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1