(5R)-5-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one

• ChemBase编号: 405760
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(onc1CC1CCN(CC1)CCC)[C@@H]1NC(=O)CC1
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)[C@H]1CCC(=O)N1
• InChI: InChI=1S/C15H24N4O2/c1-2-7-19-8-5-11(6-9-19)10-13-17-15(21-18-13)12-3-4-14(20)16-12/h11-12H,2-10H2,1H3,(H,16,20)/t12-/m1/s1
• InChIKey: WLXVXPMPSFFNRA-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• IUPAC传统名: (5R)-5-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• 别名: (5R)-5-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.953686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1600745
• LogD (pH = 7.4): -0.7131608
• Log P: 1.1437235
• 摩尔折射率: 80.7573 cm^3
• 极化性: 30.604013 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.56
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5