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

• ChemBase编号: 607498
• 分子式: C21H22ClN3O4S2
• 平均质量: 480.00008
• 单一同位素质量: 479.07402588
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)CSCc2ccccc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1N[C@@H](CSCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O4S2/c22-16-6-8-17(9-7-16)31(28,29)24-10-11-25-19(12-24)20(26)23-18(21(25)27)14-30-13-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2,(H,23,26)/t18-,19+/m0/s1
• InChIKey: RTQNVKXKOSXUAZ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.034452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1376987
• LogD (pH = 7.4): 2.1368184
• Log P: 2.1377099
• 摩尔折射率: 120.6581 cm^3
• 极化性: 47.735645 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -3.11
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5