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

• ChemBase编号: 470964
• 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)NCC)C[C@H](NC(=O)c2nocc2)C1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1nocc1
• InChI: InChI=1S/C18H26N6O3/c1-3-7-23-8-6-20-16(23)12-24-11-13(10-15(24)18(26)19-4-2)21-17(25)14-5-9-27-22-14/h5-6,8-9,13,15H,3-4,7,10-12H2,1-2H3,(H,19,26)(H,21,25)/t13-,15-/m0/s1
• InChIKey: AUXWIJGGOREFCT-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4201765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55401856
• LogD (pH = 7.4): -0.007588557
• Log P: 0.010461254
• 摩尔折射率: 100.0499 cm^3
• 极化性: 37.819653 Å^3
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 8
• 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: -2.51
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 8