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

• ChemBase编号: 668734
• 分子式: C22H21F2N3O4
• 平均质量: 429.4166464
• 单一同位素质量: 429.15001261
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)c1c(c(F)ccc1)F)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C22H21F2N3O4/c1-31-14-7-5-13(6-8-14)11-17-22(30)27-10-9-26(12-18(27)20(28)25-17)21(29)15-3-2-4-16(23)19(15)24/h2-8,17-18H,9-12H2,1H3,(H,25,28)/t17-,18+/m0/s1
• InChIKey: LREARZUUHQHFBQ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.686528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5060524
• LogD (pH = 7.4): 1.504094
• Log P: 1.5060774
• 摩尔折射率: 107.2497 cm^3
• 极化性: 40.4562 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: 2.11
• LOG S: -2.34
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3