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

• ChemBase编号: 833937
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H30N6O2/c1-26-13-17(20(25-26)16-7-3-2-4-8-16)14-27-11-12-28-19(15-27)21(29)24-18(22(28)30)9-5-6-10-23/h2-4,7-8,13,18-19H,5-6,9-12,14-15,23H2,1H3,(H,24,29)/t18-,19+/m0/s1
• InChIKey: AHSXKKYXICCBLG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(4-aminobutyl)-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(4-aminobutyl)-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-aminobutyl)-8-[(1-methyl-3-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: 11.377538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8432412
• LogD (pH = 7.4): -2.0523543
• Log P: 0.48057
• 摩尔折射率: 126.3854 cm^3
• 极化性: 45.952602 Å^3
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -0.16
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 7