(3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 758239
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(Cc1cc(SC)ccc1)CC2)[C@H](OCc1ccccc1)C
• Canonical SMILES: CSc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C
• InChI: InChI=1S/C24H29N3O3S/c1-17(30-16-18-7-4-3-5-8-18)22-24(29)27-12-11-26(15-21(27)23(28)25-22)14-19-9-6-10-20(13-19)31-2/h3-10,13,17,21-22H,11-12,14-16H2,1-2H3,(H,25,28)/t17-,21-,22+/m1/s1
• InChIKey: CAFVLSVUZZMJEG-YHYVQYDKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[3-(methylsulfanyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-[3-(methylthio)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.826461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5739453
• LogD (pH = 7.4): 2.662999
• Log P: 2.7309046
• 摩尔折射率: 123.4908 cm^3
• 极化性: 48.23446 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -2.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6