1-(1-methyl-5-{[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 418733
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1c1ccncc1)[C@H]1N(Cc2n(cc(c2)C(=O)C)C)CCC1
• Canonical SMILES: Cn1cc(cc1CN1CCC[C@H]1c1onc(n1)c1ccncc1)C(=O)C
• InChI: InChI=1S/C19H21N5O2/c1-13(25)15-10-16(23(2)11-15)12-24-9-3-4-17(24)19-21-18(22-26-19)14-5-7-20-8-6-14/h5-8,10-11,17H,3-4,9,12H2,1-2H3/t17-/m0/s1
• InChIKey: UBGVZUNXITYCIY-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-(1-methyl-5-{[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.89687
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1320113
• LogD (pH = 7.4): 1.8702254
• Log P: 1.8957293
• 摩尔折射率: 109.6327 cm^3
• 极化性: 37.627094 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.69
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5