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

• ChemBase编号: 716122
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CC(C)C)C)CN(CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)CC(C)C)C)C
• InChI: InChI=1S/C17H31N3O2/c1-12(2)6-7-19-8-9-20-15(11-19)16(21)18(5)14(17(20)22)10-13(3)4/h12-15H,6-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: VQPMSENUWLDGGD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.648872
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6840717
• LogD (pH = 7.4): 1.0730286
• Log P: 1.7296541
• 摩尔折射率: 87.7855 cm^3
• 极化性: 34.527676 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: 0.36
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3