(2S,4S)-4-amino-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 417118
• 分子式: C17H23N5O4S
• 平均质量: 393.46062
• 单一同位素质量: 393.14707524
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)c1cc(c2nc(on2)C)ccc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)S(=O)(=O)c1cccc(c1)c1noc(n1)C)C(=O)NC(C)C
• InChI: InChI=1S/C17H23N5O4S/c1-10(2)19-17(23)15-8-13(18)9-22(15)27(24,25)14-6-4-5-12(7-14)16-20-11(3)26-21-16/h4-7,10,13,15H,8-9,18H2,1-3H3,(H,19,23)/t13-,15-/m0/s1
• InChIKey: RRSXWHKYABCPOZ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.396827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5077784
• LogD (pH = 7.4): -1.1552612
• Log P: 0.562626
• 摩尔折射率: 110.7098 cm^3
• 极化性: 39.55803 Å^3
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.85
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 4