(3R,7S,8aS)-7-({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 845343
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1c(F)cccc1)C
• Canonical SMILES: C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C18H20FN5O2/c1-11-18(26)23-10-13(6-16(23)17(25)22-11)20-7-12-8-21-24(9-12)15-5-3-2-4-14(15)19/h2-5,8-9,11,13,16,20H,6-7,10H2,1H3,(H,22,25)/t11-,13+,16+/m1/s1
• InChIKey: DKNWJKRBZBZMCK-FFSVYQOJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,7S,8aS)-7-({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,7S,8aS)-7-({[1-(2-fluorophenyl)pyrazol-4-yl]methyl}amino)-3-methyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3R,7S,8aS)-7-({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.032549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3222616
• LogD (pH = 7.4): -0.6025419
• Log P: 0.33062214
• 摩尔折射率: 93.2246 cm^3
• 极化性: 36.16533 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.1
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4