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

• ChemBase编号: 579929
• 分子式: C21H22ClN3O4S
• 平均质量: 447.93508
• 单一同位素质量: 447.10195488
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)Cc2ccc(Cl)cc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O4S/c1-14-2-8-17(9-3-14)30(28,29)24-10-11-25-19(13-24)20(26)23-18(21(25)27)12-15-4-6-16(22)7-5-15/h2-9,18-19H,10-13H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: SCLLRPDHDZKXEG-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.010077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2511895
• LogD (pH = 7.4): 2.2502584
• Log P: 2.2512014
• 摩尔折射率: 113.2792 cm^3
• 极化性: 44.585518 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -2.71
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3