N-[(3R,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 708356
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-20-19(25)17-9-15(22-18(24)16-12-26-13(2)21-16)11-23(17)10-14-7-5-4-6-8-14/h4-8,12,15,17H,3,9-11H2,1-2H3,(H,20,25)(H,22,24)/t15-,17+/m1/s1
• InChIKey: AVQKOODDVQWMIY-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: (4R)-1-benzyl-N-ethyl-4-{[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.52571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24870647
• LogD (pH = 7.4): 1.3076845
• Log P: 1.3700706
• 摩尔折射率: 101.8059 cm^3
• 极化性: 39.059464 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.27
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6