(2S,4R)-4-amino-N-methyl-1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 768376
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCc1nc(no1)c1cnccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1onc(n1)c1cccnc1)N
• InChI: InChI=1S/C16H20N6O3/c1-18-16(24)12-7-11(17)9-22(12)14(23)5-4-13-20-15(21-25-13)10-3-2-6-19-8-10/h2-3,6,8,11-12H,4-5,7,9,17H2,1H3,(H,18,24)/t11-,12+/m1/s1
• InChIKey: DTSDXUMKCJPUPL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.10345
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.182544
• LogD (pH = 7.4): -2.8438601
• Log P: -1.0984744
• 摩尔折射率: 99.9431 cm^3
• 极化性: 34.669357 Å^3
• 极化表面积: 127.24 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: 7
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.35
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 5