(5R)-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 508968
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(nc(on1)[C@@H]1NC(=O)CC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1CC[C@@H](N1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H17N5O2/c1-8-13(10-4-5-16-6-9(10)7-17-8)14-19-15(22-20-14)11-2-3-12(21)18-11/h7,11,16H,2-6H2,1H3,(H,18,21)/t11-/m1/s1
• InChIKey: JHEFXEWHVSHCJI-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: (5R)-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: (5S)-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.068178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9025984
• LogD (pH = 7.4): -1.3421655
• Log P: 0.20346794
• 摩尔折射率: 90.9622 cm^3
• 极化性: 30.698112 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.72
• LOG S: -1.23
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 2