(3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 453862
• 分子式: C22H20F3N3O4
• 平均质量: 447.4071096
• 单一同位素质量: 447.1405908
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C22H20F3N3O4/c1-32-13-4-2-12(3-5-13)8-18-22(31)28-7-6-27(11-19(28)20(29)26-18)21(30)14-9-16(24)17(25)10-15(14)23/h2-5,9-10,18-19H,6-8,11H2,1H3,(H,26,29)/t18-,19+/m0/s1
• InChIKey: ACPNWPSUXYTIMU-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-(2,4,5-trifluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-methoxybenzyl)-8-(2,4,5-trifluorobenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.12801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6486888
• LogD (pH = 7.4): 1.6416558
• Log P: 1.6487794
• 摩尔折射率: 107.4661 cm^3
• 极化性: 40.245018 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.69
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3