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

• ChemBase编号: 514295
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)c1ccc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1
• InChI: InChI=1S/C24H27N3O3S/c1-2-17-8-10-19(11-9-17)23(29)26-12-13-27-21(14-26)22(28)25-20(24(27)30)16-31-15-18-6-4-3-5-7-18/h3-11,20-21H,2,12-16H2,1H3,(H,25,28)/t20-,21+/m0/s1
• InChIKey: QXUIVESDSQESQI-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.915778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7362633
• LogD (pH = 7.4): 2.7361476
• Log P: 2.736265
• 摩尔折射率: 122.416 cm^3
• 极化性: 46.95944 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.1
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5