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

• ChemBase编号: 779536
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: O=C1[C@H](C)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-19(26)25-10-9-24(13-17(25)20(27)23(14)3)12-16-11-22(2)21-18(16)15-7-5-4-6-8-15/h4-8,11,14,17H,9-10,12-13H2,1-3H3/t14-,17+/m0/s1
• InChIKey: LYRZMTQOSKMGEM-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-2,3-dimethyl-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)-2,3-dimethyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-2,3-dimethyl-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: 17.641855
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5329745
• LogD (pH = 7.4): 0.8812867
• Log P: 1.0500346
• 摩尔折射率: 113.9699 cm^3
• 极化性: 40.741203 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: 0.49
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3