1-methyl-5-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 365235
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1c(onc1c1cnccc1)[C@H]1N(C(=O)c2n(cc(c2)C#N)C)CCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC[C@H]1c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H16N6O2/c1-23-11-12(9-19)8-15(23)18(25)24-7-3-5-14(24)17-21-16(22-26-17)13-4-2-6-20-10-13/h2,4,6,8,10-11,14H,3,5,7H2,1H3/t14-/m0/s1
• InChIKey: SIKJUYGQDRMTAT-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 1-methyl-5-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]pyrrole-3-carbonitrile
• 别名: 1-methyl-5-{[(2S)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5890224
• LogD (pH = 7.4): 1.5947229
• Log P: 1.5947962
• 摩尔折射率: 105.2806 cm^3
• 极化性: 35.228615 Å^3
• 极化表面积: 100.84 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: 6
• 质子供体: 0
• Log P: -0.33
• LOG S: -3.03
• 极化表面积: 100.84 Å^2
• 可自由旋转的化学键: 3