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

• ChemBase编号: 672099
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)C
• InChI: InChI=1S/C19H23N5O3/c1-13-19(26)23-8-7-22(12-16(23)18(25)21-13)10-14-9-20-24(11-14)15-5-3-4-6-17(15)27-2/h3-6,9,11,13,16H,7-8,10,12H2,1-2H3,(H,21,25)/t13-,16+/m0/s1
• InChIKey: GVSIQRKKIOZJSD-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.906032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.532238
• LogD (pH = 7.4): 0.26331213
• Log P: 0.29357004
• 摩尔折射率: 100.2305 cm^3
• 极化性: 38.997086 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -0.66
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3