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

• ChemBase编号: 776718
• 分子式: C22H21F2N3O3
• 平均质量: 413.4172464
• 单一同位素质量: 413.15509799
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(C(=O)c1c(c(F)ccc1)F)C2
• Canonical SMILES: O=C1N(C)[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C22H21F2N3O3/c1-25-17(12-14-6-3-2-4-7-14)22(30)27-11-10-26(13-18(27)21(25)29)20(28)15-8-5-9-16(23)19(15)24/h2-9,17-18H,10-13H2,1H3/t17-,18+/m0/s1
• InChIKey: BRMCMTCFAZWXBG-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.34966
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8874247
• LogD (pH = 7.4): 1.8874248
• Log P: 1.8874248
• 摩尔折射率: 105.6832 cm^3
• 极化性: 39.727352 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.76
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3