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

• ChemBase编号: 605381
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(Cc1cn(nc1)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1[C@H](C)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClN5O2/c1-13-18(26)24-8-7-23(12-17(24)19(27)22(13)2)10-14-9-21-25(11-14)16-6-4-3-5-15(16)20/h3-6,9,11,13,17H,7-8,10,12H2,1-2H3/t13-,17+/m0/s1
• InChIKey: CEFRSZHHKWKKPQ-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.64187
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.388074
• LogD (pH = 7.4): 1.2433267
• Log P: 1.278962
• 摩尔折射率: 103.4688 cm^3
• 极化性: 40.202705 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: 3.14
• LOG S: -0.67
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3