(3S,9aR)-3-benzyl-8-[(3,4-dimethylphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 325643
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H27N3O2/c1-16-8-9-19(12-17(16)2)14-25-10-11-26-21(15-25)22(27)24-20(23(26)28)13-18-6-4-3-5-7-18/h3-9,12,20-21H,10-11,13-15H2,1-2H3,(H,24,27)/t20-,21+/m0/s1
• InChIKey: TXVUGJKDOOSYMB-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.335609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4020221
• LogD (pH = 7.4): 2.8574197
• Log P: 3.0485919
• 摩尔折射率: 110.107 cm^3
• 极化性: 42.51062 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -1.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4