(3S,9aR)-3-[(2S)-butan-2-yl]-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 698119
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1OC)C
• InChI: InChI=1S/C22H29N5O3/c1-4-15(2)20-22(29)26-10-9-25(14-18(26)21(28)24-20)12-16-11-23-27(13-16)17-7-5-6-8-19(17)30-3/h5-8,11,13,15,18,20H,4,9-10,12,14H2,1-3H3,(H,24,28)/t15-,18+,20-/m0/s1
• InChIKey: QEOCTDZNOGAITL-CVAIRZPRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-[(1S)-1-methylpropyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.006574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7998268
• LogD (pH = 7.4): 1.5954044
• Log P: 1.625634
• 摩尔折射率: 113.8271 cm^3
• 极化性: 44.512844 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -1.55
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4