(3S,9aR)-3-(cyclohexylmethyl)-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 741977
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H31N5O2/c30-23-22-17-27(15-19-14-25-29(16-19)20-9-5-2-6-10-20)11-12-28(22)24(31)21(26-23)13-18-7-3-1-4-8-18/h2,5-6,9-10,14,16,18,21-22H,1,3-4,7-8,11-13,15,17H2,(H,26,30)/t21-,22+/m0/s1
• InChIKey: RSUOPALLPSCVBM-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.162029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6987761
• LogD (pH = 7.4): 2.5409036
• Log P: 2.5753314
• 摩尔折射率: 119.4417 cm^3
• 极化性: 46.78196 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -2.66
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5