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

• ChemBase编号: 691258
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)CCCc1ccccc1
• Canonical SMILES: O=C1CN(C)C(=O)[C@@H]2N1CCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-18-13-16(21)20-11-10-19(12-15(20)17(18)22)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3/t15-/m1/s1
• InChIKey: XRLZJDDTMGQADO-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.673992
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.421278
• LogD (pH = 7.4): 0.28211296
• Log P: 0.7535645
• 摩尔折射率: 85.1644 cm^3
• 极化性: 32.995747 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: 2.43
• LOG S: 0.57
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4