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

• ChemBase编号: 646616
• 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)C)CN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C23H27N3O2/c1-17-7-6-10-19(13-17)15-25-11-12-26-21(16-25)22(27)24(2)20(23(26)28)14-18-8-4-3-5-9-18/h3-10,13,20-21H,11-12,14-16H2,1-2H3/t20-,21+/m0/s1
• InChIKey: XSOSVKFCOQQGDS-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.610075
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0498313
• LogD (pH = 7.4): 2.5435727
• Log P: 2.7588465
• 摩尔折射率: 109.9625 cm^3
• 极化性: 42.588882 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 4.23
• LOG S: -0.81
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4