N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 652002
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)Cc2cnccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2nocc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1cccnc1)NC(=O)c1ccon1
• InChI: InChI=1S/C18H21N5O4/c1-2-20-18(26)15-9-13(21-17(25)14-5-7-27-22-14)11-23(15)16(24)8-12-4-3-6-19-10-12/h3-7,10,13,15H,2,8-9,11H2,1H3,(H,20,26)(H,21,25)/t13-,15-/m0/s1
• InChIKey: MJWRXKZCWMJEPY-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4S)-N-ethyl-4-[(isoxazol-3-ylcarbonyl)amino]-1-(pyridin-3-ylacetyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.41847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0091866
• LogD (pH = 7.4): -0.9293035
• Log P: -0.928153
• 摩尔折射率: 95.8224 cm^3
• 极化性: 36.227043 Å^3
• 极化表面积: 117.43 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: -1.9
• LOG S: -0.29
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6