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

• ChemBase编号: 537776
• 分子式: C21H21N5O4
• 平均质量: 407.42254
• 单一同位素质量: 407.15935418
• SMILES: n1c(noc1CN(C[C@H]1NC(=O)CC1)Cc1ncccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1onc(n1)c1ccc2c(c1)OCO2)Cc1ccccn1
• InChI: InChI=1S/C21H21N5O4/c27-19-7-5-16(23-19)11-26(10-15-3-1-2-8-22-15)12-20-24-21(25-30-20)14-4-6-17-18(9-14)29-13-28-17/h1-4,6,8-9,16H,5,7,10-13H2,(H,23,27)/t16-/m0/s1
• InChIKey: BOXUPDJQKLXPSQ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.603432
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6565477
• LogD (pH = 7.4): 1.9015216
• Log P: 1.9057441
• 摩尔折射率: 117.6144 cm^3
• 极化性: 41.79958 Å^3
• 极化表面积: 102.61 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: 8
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.35
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 7