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

• ChemBase编号: 498802
• 分子式: C23H26ClN3O3
• 平均质量: 427.92384
• 单一同位素质量: 427.16626939
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(CC2)Cc1ccc(Cl)cc1)[C@H](OCc1ccccc1)C
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H26ClN3O3/c1-16(30-15-18-5-3-2-4-6-18)21-23(29)27-12-11-26(14-20(27)22(28)25-21)13-17-7-9-19(24)10-8-17/h2-10,16,20-21H,11-15H2,1H3,(H,25,28)/t16-,20-,21+/m1/s1
• InChIKey: LCVMWWHRRQCKOS-HBGVWJBISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.352013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9458152
• LogD (pH = 7.4): 2.6809378
• Log P: 2.7067323
• 摩尔折射率: 115.5367 cm^3
• 极化性: 45.22328 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: 4.25
• LOG S: -1.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6