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

• ChemBase编号: 760475
• 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)Cc1ccc(cc1)OC)CN(C(=O)c1ccc(C(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)C(F)(F)F
• InChI: InChI=1S/C23H22F3N3O4/c1-33-17-8-2-14(3-9-17)12-18-22(32)29-11-10-28(13-19(29)20(30)27-18)21(31)15-4-6-16(7-5-15)23(24,25)26/h2-9,18-19H,10-13H2,1H3,(H,27,30)/t18-,19+/m0/s1
• InChIKey: NAOLWXCOHWVLEK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-[4-(trifluoromethyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-[4-(trifluoromethyl)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-methoxybenzyl)-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: 9.97504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.098509
• LogD (pH = 7.4): 2.0974998
• Log P: 2.098522
• 摩尔折射率: 112.7906 cm^3
• 极化性: 42.146687 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: 2.81
• LOG S: -3.18
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3