N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 685304
• 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)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)c1noc(c1)C)CC
• InChI: InChI=1S/C18H26N6O3/c1-4-23(5-2)18(26)16-7-13(9-24(16)10-14-8-19-11-20-14)21-17(25)15-6-12(3)27-22-15/h6,8,11,13,16H,4-5,7,9-10H2,1-3H3,(H,19,20)(H,21,25)/t13-,16+/m1/s1
• InChIKey: WVFDDTCWTNYBHJ-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: -1.68
• LOG S: -1.8
• 极化表面积: 107.36 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.380927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0321035
• LogD (pH = 7.4): -0.33577526
• Log P: -0.3041944
• 摩尔折射率: 100.8264 cm^3
• 极化性: 37.822533 Å^3
• 极化表面积: 107.36 Å^2
• 可自由旋转的化学键: 7