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

• ChemBase编号: 537359
• 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(c(F)ccc1)F)CC2
• Canonical SMILES: O=C1[C@H](CSCc2ccccc2)NC(=O)[C@@H]2N1CCN(C2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C22H21F2N3O3S/c23-16-8-4-7-15(19(16)24)21(29)26-9-10-27-18(11-26)20(28)25-17(22(27)30)13-31-12-14-5-2-1-3-6-14/h1-8,17-18H,9-13H2,(H,25,28)/t17-,18+/m0/s1
• InChIKey: KQQLEWVIHSVOOR-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.74975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.063657
• LogD (pH = 7.4): 2.0619633
• Log P: 2.0636787
• 摩尔折射率: 113.2066 cm^3
• 极化性: 42.793285 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: 3.15
• LOG S: -3.81
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5