(3S,9aR)-3-(cyclohexylmethyl)-8-[(6-methylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 643423
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C21H30N4O2/c1-15-6-5-9-17(22-15)13-24-10-11-25-19(14-24)20(26)23-18(21(25)27)12-16-7-3-2-4-8-16/h5-6,9,16,18-19H,2-4,7-8,10-14H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: XRGQOVPHSLZINM-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.293357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9887334
• LogD (pH = 7.4): 1.4731016
• Log P: 1.4846827
• 摩尔折射率: 102.9924 cm^3
• 极化性: 40.57567 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -1.43
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4