N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 509888
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2noc(c2)C)C1)Cc1ncc[nH]1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ncc[nH]1)NC(=O)c1noc(c1)C)CC
• InChI: InChI=1S/C18H26N6O3/c1-4-23(5-2)18(26)15-9-13(10-24(15)11-16-19-6-7-20-16)21-17(25)14-8-12(3)27-22-14/h6-8,13,15H,4-5,9-11H2,1-3H3,(H,19,20)(H,21,25)/t13-,15-/m0/s1
• InChIKey: PZSWPFAMWSUUQY-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: (4S)-N,N-diethyl-1-(1H-imidazol-2-ylmethyl)-4-{[(5-methylisoxazol-3-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.272842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9732504
• LogD (pH = 7.4): -0.33905464
• Log P: -0.31249982
• 摩尔折射率: 100.6756 cm^3
• 极化性: 37.82329 Å^3
• 极化表面积: 107.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.5
• 极化表面积: 107.36 Å^2
• 可自由旋转的化学键: 7