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

• ChemBase编号: 683332
• 分子式: C17H22N6O4
• 平均质量: 374.39438
• 单一同位素质量: 374.17025321
• SMILES: N1(C(=O)Cn2cncc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2ncoc2C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1ccnc1)NC(=O)c1ncoc1C
• InChI: InChI=1S/C17H22N6O4/c1-3-19-16(25)13-6-12(21-17(26)15-11(2)27-10-20-15)7-23(13)14(24)8-22-5-4-18-9-22/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H,19,25)(H,21,26)/t12-,13-/m0/s1
• InChIKey: ZKHMJWBOXXRKDV-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(1H-imidazol-1-yl)acetyl]pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(imidazol-1-yl)acetyl]pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: (4S)-N-ethyl-1-(1H-imidazol-1-ylacetyl)-4-{[(5-methyl-1,3-oxazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.168193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5119421
• LogD (pH = 7.4): -2.0475087
• Log P: -1.9881322
• 摩尔折射率: 95.0249 cm^3
• 极化性: 35.757313 Å^3
• 极化表面积: 122.36 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: 2
• Log P: -1.79
• LOG S: -1.71
• 极化表面积: 122.36 Å^2
• 可自由旋转的化学键: 6