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

• ChemBase编号: 760613
• 分子式: C22H26F3N3O4
• 平均质量: 453.4547496
• 单一同位素质量: 453.18754099
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C22H26F3N3O4/c23-22(24,25)32-16-8-6-15(7-9-16)20(30)27-10-11-28-18(13-27)19(29)26-17(21(28)31)12-14-4-2-1-3-5-14/h6-9,14,17-18H,1-5,10-13H2,(H,26,29)/t17-,18+/m0/s1
• InChIKey: OTLAMSCANBCWGV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(cyclohexylmethyl)-8-[4-(trifluoromethoxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(cyclohexylmethyl)-8-[4-(trifluoromethoxy)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(cyclohexylmethyl)-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: 10.938812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2772188
• LogD (pH = 7.4): 3.2771091
• Log P: 3.2772202
• 摩尔折射率: 104.4794 cm^3
• 极化性: 41.110508 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: 4.44
• LOG S: -3.54
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4