(3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(2,5-difluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 502195
• 分子式: C22H21F2N3O3S
• 平均质量: 445.4822464
• 单一同位素质量: 445.12716899
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)c1c(ccc(c1)F)F)CC2
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1)F
• InChI: InChI=1S/C22H21F2N3O3S/c23-15-6-7-17(24)16(10-15)21(29)26-8-9-27-19(11-26)20(28)25-18(22(27)30)13-31-12-14-4-2-1-3-5-14/h1-7,10,18-19H,8-9,11-13H2,(H,25,28)/t18-,19+/m0/s1
• InChIKey: HWNOFZBLGNXKPX-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.748626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.063657
• LogD (pH = 7.4): 2.0619588
• Log P: 2.0636787
• 摩尔折射率: 113.2066 cm^3
• 极化性: 42.7958 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.84
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5