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

• ChemBase编号: 529435
• 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)c1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C18H20FN5O2/c1-11-18(26)23-10-14(6-16(23)17(25)22-11)20-7-12-8-21-24(9-12)15-4-2-3-13(19)5-15/h2-5,8-9,11,14,16,20H,6-7,10H2,1H3,(H,22,25)/t11-,14+,16+/m1/s1
• InChIKey: GEDNNPZIQOGDNL-WPGHFRTFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,7S,8aS)-7-({[1-(3-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-(3-fluorophenyl)pyrazol-4-yl]methyl}amino)-3-methyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3R,7S,8aS)-7-({[1-(3-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: 11.033813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3236525
• LogD (pH = 7.4): -0.6041925
• Log P: 0.33062214
• 摩尔折射率: 93.2246 cm^3
• 极化性: 36.16029 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: -1.23
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4