(9aR)-N-cyclohexyl-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 344269
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C(=O)NC1CCCCC1)C2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N(CC2=O)C)NC1CCCCC1
• InChI: InChI=1S/C15H24N4O3/c1-17-10-13(20)19-8-7-18(9-12(19)14(17)21)15(22)16-11-5-3-2-4-6-11/h11-12H,2-10H2,1H3,(H,16,22)/t12-/m1/s1
• InChIKey: OJBWPCCLSBDNBB-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-N-cyclohexyl-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: (9aR)-N-cyclohexyl-8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: (9aR)-N-cyclohexyl-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.137983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78784335
• LogD (pH = 7.4): -0.7878431
• Log P: -0.7878431
• 摩尔折射率: 80.0546 cm^3
• 极化性: 31.014154 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -0.99
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1