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

• ChemBase编号: 470902
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)CC1CCCCC1
• Canonical SMILES: O=C1CN(C)C(=O)[C@@H]2N1CCN(C2)CC1CCCCC1
• InChI: InChI=1S/C15H25N3O2/c1-16-11-14(19)18-8-7-17(10-13(18)15(16)20)9-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3/t13-/m1/s1
• InChIKey: PBSKGNLMBSNXDK-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.673607
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3326974
• LogD (pH = 7.4): -0.5627139
• Log P: 0.41014478
• 摩尔折射率: 76.9408 cm^3
• 极化性: 30.126507 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: 1.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2