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

• ChemBase编号: 637236
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(Cc1sc(cc1)C)CC2)[C@H](OCc1ccccc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C
• InChI: InChI=1S/C22H27N3O3S/c1-15-8-9-18(29-15)12-24-10-11-25-19(13-24)21(26)23-20(22(25)27)16(2)28-14-17-6-4-3-5-7-17/h3-9,16,19-20H,10-14H2,1-2H3,(H,23,26)/t16-,19-,20+/m1/s1
• InChIKey: VOTGWOKXKQDSEE-AHRSYUTCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.955286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97515506
• LogD (pH = 7.4): 2.4550667
• Log P: 2.6614296
• 摩尔折射率: 112.6781 cm^3
• 极化性: 43.77912 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: 3.68
• LOG S: -1.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6