(2S,4S)-4-amino-N,N-diethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 826101
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(on1)c1ccccc1)N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1c1noc(n1)c1ccccc1)N)CC
• InChI: InChI=1S/C17H23N5O2/c1-3-21(4-2)16(23)14-10-13(18)11-22(14)17-19-15(24-20-17)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11,18H2,1-2H3/t13-,14-/m0/s1
• InChIKey: IFESSSNLKNMKES-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.395864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3395483
• LogD (pH = 7.4): -0.48705053
• Log P: 1.6580548
• 摩尔折射率: 103.6094 cm^3
• 极化性: 35.43327 Å^3
• 极化表面积: 88.49 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: 0.7
• LOG S: -2.2
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5