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

• ChemBase编号: 777022
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cn(nc1c1ccccc1)C)C
• InChI: InChI=1S/C22H29N5O2/c1-15(2)11-18-22(29)27-10-9-26(14-19(27)21(28)23-18)13-17-12-25(3)24-20(17)16-7-5-4-6-8-16/h4-8,12,15,18-19H,9-11,13-14H2,1-3H3,(H,23,28)/t18-,19-/m1/s1
• InChIKey: XTVACDTYTPLZCP-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-isobutyl-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: 11.321274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.566614
• LogD (pH = 7.4): 1.9335494
• Log P: 2.0804687
• 摩尔折射率: 122.7468 cm^3
• 极化性: 44.42635 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: 2.94
• LOG S: -1.36
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4