(3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-[(5-chlorothiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 790047
• 分子式: C21H24ClN3O3S
• 平均质量: 433.95156
• 单一同位素质量: 433.12269032
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(Cc1sc(cc1)Cl)CC2)[C@H](OCc1ccccc1)C
• Canonical SMILES: Clc1ccc(s1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C
• InChI: InChI=1S/C21H24ClN3O3S/c1-14(28-13-15-5-3-2-4-6-15)19-21(27)25-10-9-24(12-17(25)20(26)23-19)11-16-7-8-18(22)29-16/h2-8,14,17,19H,9-13H2,1H3,(H,23,26)/t14-,17-,19+/m1/s1
• InChIKey: FOGCWDRCGGDKRI-BJZITVGISA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-[(5-chlorothiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-[(5-chlorothiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-[(5-chloro-2-thienyl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.121233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1752813
• LogD (pH = 7.4): 2.7683344
• Log P: 2.7856095
• 摩尔折射率: 111.5865 cm^3
• 极化性: 43.976696 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -2.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6