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

• ChemBase编号: 652115
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C(=O)CCc1nc(no1)c1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1onc(n1)c1ccncc1)N
• InChI: InChI=1S/C17H22N6O3/c1-2-20-17(25)13-9-12(18)10-23(13)15(24)4-3-14-21-16(22-26-14)11-5-7-19-8-6-11/h5-8,12-13H,2-4,9-10,18H2,1H3,(H,20,25)/t12-,13-/m0/s1
• InChIKey: BLDZJHHZSALJPQ-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8275304
• LogD (pH = 7.4): -2.4940095
• Log P: -0.7486903
• 摩尔折射率: 104.6917 cm^3
• 极化性: 36.50004 Å^3
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.74
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 6