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

• ChemBase编号: 569919
• 分子式: C23H22F3N3O4
• 平均质量: 461.4336896
• 单一同位素质量: 461.15624086
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H22F3N3O4/c24-23(25,26)17-8-6-16(7-9-17)21(31)28-10-11-29-19(12-28)20(30)27-18(22(29)32)14-33-13-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2,(H,27,30)/t18-,19+/m0/s1
• InChIKey: IUZXHNXBXBHMFT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(benzyloxy)methyl]-8-[4-(trifluoromethyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(benzyloxy)methyl]-8-[4-(trifluoromethyl)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(benzyloxy)methyl]-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: 9.811212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9205377
• LogD (pH = 7.4): 1.919067
• Log P: 1.9205567
• 摩尔折射率: 112.6159 cm^3
• 极化性: 42.15902 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 3.13
• LOG S: -3.65
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5