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

• ChemBase编号: 820900
• 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)c1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)C)C
• InChI: InChI=1S/C19H22ClN5O2/c1-13-18(26)24-7-6-23(12-17(24)19(27)22(13)2)10-14-9-21-25(11-14)16-5-3-4-15(20)8-16/h3-5,8-9,11,13,17H,6-7,10,12H2,1-2H3/t13-,17+/m0/s1
• InChIKey: NMVMHOWKLDVAIN-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-{[1-(3-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-(3-chlorophenyl)pyrazol-4-yl]methyl}-2,3-dimethyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-{[1-(3-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): 0.37544298
• LogD (pH = 7.4): 1.2421671
• Log P: 1.278962
• 摩尔折射率: 103.4688 cm^3
• 极化性: 40.19 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: -0.91
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3