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

• ChemBase编号: 623472
• 分子式: C19H22ClN5O3
• 平均质量: 403.86268
• 单一同位素质量: 403.14111727
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CO)C)CN(Cc1cn(nc1)c1c(Cl)cccc1)CC2
• Canonical SMILES: OC[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClN5O3/c1-22-17(12-26)19(28)24-7-6-23(11-16(24)18(22)27)9-13-8-21-25(10-13)15-5-3-2-4-14(15)20/h2-5,8,10,16-17,26H,6-7,9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: RSGIIOCPLPQOFK-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6588346
• LogD (pH = 7.4): 0.19641681
• Log P: 0.23205209
• 摩尔折射率: 105.0125 cm^3
• 极化性: 40.850983 Å^3
• 极化表面积: 81.91 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: 2.37
• LOG S: -0.14
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4