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

• ChemBase编号: 710762
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CCn1nc(c(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CC1CCCCC1)C
• InChI: InChI=1S/C21H33N5O2/c1-3-25-13-17(15(2)23-25)12-24-9-10-26-19(14-24)20(27)22-18(21(26)28)11-16-7-5-4-6-8-16/h13,16,18-19H,3-12,14H2,1-2H3,(H,22,27)/t18-,19+/m0/s1
• InChIKey: MDFHYBIMBYHDHK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(cyclohexylmethyl)-8-[(1-ethyl-3-methyl-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-ethyl-3-methylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(cyclohexylmethyl)-8-[(1-ethyl-3-methyl-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: 11.207901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41025242
• LogD (pH = 7.4): 1.3592918
• Log P: 1.4055512
• 摩尔折射率: 119.3235 cm^3
• 极化性: 41.890198 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: 3.09
• LOG S: -1.89
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4