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

• ChemBase编号: 485295
• 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)C)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H29N5O2/c1-16(2)11-19-22(29)26-10-9-25(15-20(26)21(28)24(19)3)13-17-12-23-27(14-17)18-7-5-4-6-8-18/h4-8,12,14,16,19-20H,9-11,13,15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: OLEUSFVYEKTDMM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-2-methyl-3-(2-methylpropyl)-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-2-methyl-3-(2-methylpropyl)-8-[(1-phenylpyrazol-4-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isobutyl-2-methyl-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: 17.636406
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9963358
• LogD (pH = 7.4): 1.889434
• Log P: 1.9290276
• 摩尔折射率: 112.3376 cm^3
• 极化性: 43.827213 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 3.68
• LOG S: -1.16
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4