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

• ChemBase编号: 436756
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nocc2)C1)Cc1ccncc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC(=O)c1nocc1)CC
• InChI: InChI=1S/C19H25N5O3/c1-3-23(4-2)19(26)17-11-15(21-18(25)16-7-10-27-22-16)13-24(17)12-14-5-8-20-9-6-14/h5-10,15,17H,3-4,11-13H2,1-2H3,(H,21,25)/t15-,17+/m1/s1
• InChIKey: GJYXGRHFHRNMCQ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4R)-N,N-diethyl-4-[(isoxazol-3-ylcarbonyl)amino]-1-(pyridin-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.421914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55181277
• LogD (pH = 7.4): 0.28216937
• Log P: 0.31557
• 摩尔折射率: 101.0872 cm^3
• 极化性: 38.309273 Å^3
• 极化表面积: 91.57 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: 1
• Log P: -1.26
• LOG S: -0.84
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7