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

• ChemBase编号: 565079
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@H](NC2=O)C)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H19N3O4S/c1-10-3-5-12(6-4-10)23(21,22)17-7-8-18-13(9-17)14(19)16-11(2)15(18)20/h3-6,11,13H,7-9H2,1-2H3,(H,16,19)/t11-,13-/m1/s1
• InChIKey: VFCLTPCNZBUVIT-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-methyl-8-(4-methylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-methyl-8-(4-methylbenzenesulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-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: 10.51741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.009173361
• LogD (pH = 7.4): -0.009463161
• Log P: -0.009169664
• 摩尔折射率: 83.8554 cm^3
• 极化性: 33.14861 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -0.58
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1