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

• ChemBase编号: 595092
• 分子式: C22H25N3O4S
• 平均质量: 427.5166
• 单一同位素质量: 427.1565773
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(S(=O)(=O)c1ccc(cc1)C)C2
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H25N3O4S/c1-16-8-10-18(11-9-16)30(28,29)24-12-13-25-20(15-24)21(26)23(2)19(22(25)27)14-17-6-4-3-5-7-17/h3-11,19-20H,12-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: VGSJYAGRLHKNDS-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-benzyl-2-methyl-8-(4-methylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-benzyl-2-methyl-8-(4-methylbenzenesulfonyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-benzyl-2-methyl-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: 16.979677
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8708328
• LogD (pH = 7.4): 1.8708328
• Log P: 1.8708328
• 摩尔折射率: 113.3711 cm^3
• 极化性: 44.516388 Å^3
• 极化表面积: 78.0 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: 0
• Log P: 3.63
• LOG S: -1.27
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3