(2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 467206
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(noc1N[C@@H]1C[C@H](N(Cc2nc[nH]c2)C1)C(=O)NC)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)Nc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c1-19-17(26)15-7-13(9-25(15)10-14-8-20-11-21-14)22-18-23-16(24-27-18)12-5-3-2-4-6-12/h2-6,8,11,13,15H,7,9-10H2,1H3,(H,19,26)(H,20,21)(H,22,23,24)/t13-,15+/m1/s1
• InChIKey: LKMAOZQFLNGYRE-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.458125
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.35830185
• LogD (pH = 7.4): 1.1465933
• Log P: 1.1962419
• 摩尔折射率: 111.932 cm^3
• 极化性: 38.17364 Å^3
• 极化表面积: 111.97 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: 6
• 质子供体: 3
• Log P: -0.21
• LOG S: -3.0
• 极化表面积: 111.97 Å^2
• 可自由旋转的化学键: 6