(5S)-5-{[(pyridin-4-ylmethyl)({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 342778
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nc(on1)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1)c1sccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1onc(n1)c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C18H19N5O2S/c24-16-4-3-14(20-16)11-23(10-13-5-7-19-8-6-13)12-17-21-18(22-25-17)15-2-1-9-26-15/h1-2,5-9,14H,3-4,10-12H2,(H,20,24)/t14-/m0/s1
• InChIKey: GPFCCPVKQVCWJZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{[(pyridin-4-ylmethyl)({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{[(pyridin-4-ylmethyl)({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-[((4-pyridinylmethyl){[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.593231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83459675
• LogD (pH = 7.4): 1.6659592
• Log P: 1.6991656
• 摩尔折射率: 109.2596 cm^3
• 极化性: 38.00619 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -0.91
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7