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

• ChemBase编号: 490621
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CC(C)C)C)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H31N5O2/c1-16(2)11-20-23(30)27-10-9-26(15-21(27)22(29)25(20)4)13-18-12-24-28(14-18)19-7-5-17(3)6-8-19/h5-8,12,14,16,20-21H,9-11,13,15H2,1-4H3/t20-,21+/m0/s1
• InChIKey: UPQUEZJENJBBKC-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-2-methyl-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-2-methyl-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-3-(2-methylpropyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isobutyl-2-methyl-8-{[1-(4-methylphenyl)-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): 1.5076754
• LogD (pH = 7.4): 2.4026492
• Log P: 2.4424489
• 摩尔折射率: 117.3788 cm^3
• 极化性: 45.589813 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: 4.18
• LOG S: -1.76
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4