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

• ChemBase编号: 721893
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-19(26)24-9-8-23(12-16(24)18(25)20-13)11-15-10-22(2)21-17(15)14-6-4-3-5-7-14/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,20,25)/t13-,16-/m1/s1
• InChIKey: GOXUGLIKDSRQND-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-methyl-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-methyl-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: 11.239445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6874962
• LogD (pH = 7.4): 0.6794246
• Log P: 0.82635856
• 摩尔折射率: 109.0732 cm^3
• 极化性: 38.8992 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.49
• LOG S: -0.41
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3