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

• ChemBase编号: 465699
• 分子式: C23H22F3N3O5
• 平均质量: 477.4330896
• 单一同位素质量: 477.15115548
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C23H22F3N3O5/c1-33-16-6-2-14(3-7-16)12-18-22(32)29-11-10-28(13-19(29)20(30)27-18)21(31)15-4-8-17(9-5-15)34-23(24,25)26/h2-9,18-19H,10-13H2,1H3,(H,27,30)/t18-,19+/m0/s1
• InChIKey: JJHZTYQDSCWADQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-[4-(trifluoromethoxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-[4-(trifluoromethoxy)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-methoxybenzyl)-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: 10.664241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6517825
• LogD (pH = 7.4): 2.6515758
• Log P: 2.6517851
• 摩尔折射率: 109.8872 cm^3
• 极化性: 42.909187 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.87
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4