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

• ChemBase编号: 845439
• 分子式: C22H19ClF3N3O4
• 平均质量: 481.8521696
• 单一同位素质量: 481.10161844
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(Cl)cc1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C22H19ClF3N3O4/c23-15-5-1-13(2-6-15)11-17-21(32)29-10-9-28(12-18(29)19(30)27-17)20(31)14-3-7-16(8-4-14)33-22(24,25)26/h1-8,17-18H,9-12H2,(H,27,30)/t17-,18+/m0/s1
• InChIKey: LYFDGLXMIHSWSK-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.129909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.413492
• LogD (pH = 7.4): 3.4127853
• Log P: 3.413501
• 摩尔折射率: 108.2288 cm^3
• 极化性: 42.310474 Å^3
• 极化表面积: 78.95 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: 3.92
• LOG S: -3.75
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4