N-[(3R,5S)-1-(furan-3-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 338624
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1C[C@H](N(Cc2cocc2)C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-11(2)19-18(24)16-6-14(8-22(16)7-13-4-5-25-9-13)21-17(23)15-10-26-12(3)20-15/h4-5,9-11,14,16H,6-8H2,1-3H3,(H,19,24)(H,21,23)/t14-,16+/m1/s1
• InChIKey: SYJVBKWCWUXCEE-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.250955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28165388
• LogD (pH = 7.4): 0.9085745
• Log P: 0.9268911
• 摩尔折射率: 98.7381 cm^3
• 极化性: 37.82036 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: -0.07
• LOG S: -3.19
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6