5-methyl-N-[(3R,5S)-5-[(propan-2-yl)carbamoyl]-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 436772
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(noc(c1)C)C(=O)N[C@@H]1C[C@H](N(Cc2sccc2)C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)c1noc(c1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-11(2)19-18(24)16-8-13(9-22(16)10-14-5-4-6-26-14)20-17(23)15-7-12(3)25-21-15/h4-7,11,13,16H,8-10H2,1-3H3,(H,19,24)(H,20,23)/t13-,16+/m1/s1
• InChIKey: ZYGSAOXVNWNJGB-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3R,5S)-5-[(propan-2-yl)carbamoyl]-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: (4R)-N-isopropyl-4-{[(5-methylisoxazol-3-yl)carbonyl]amino}-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.53024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4023389
• LogD (pH = 7.4): 1.4252313
• Log P: 1.4817761
• 摩尔折射率: 100.0572 cm^3
• 极化性: 37.81763 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.16
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6