(3S,9aR)-3-(cyclohexylmethyl)-8-(2,5-dimethylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 451264
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)CC2CCCCC2)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C22H31N3O4S/c1-15-8-9-16(2)20(12-15)30(28,29)24-10-11-25-19(14-24)21(26)23-18(22(25)27)13-17-6-4-3-5-7-17/h8-9,12,17-19H,3-7,10-11,13-14H2,1-2H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: MAXPMJAJFJFTGD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(cyclohexylmethyl)-8-(2,5-dimethylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(cyclohexylmethyl)-8-(2,5-dimethylbenzenesulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(cyclohexylmethyl)-8-[(2,5-dimethylphenyl)sulfonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• LogD (pH = 5.5): 2.6283407
• LogD (pH = 7.4): 2.628237
• Log P: 2.628342
• 摩尔折射率: 114.571 cm^3
• 极化性: 45.18209 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
• Acid pKa: 10.963684
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 4.62
• LOG S: -2.49
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1