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

• ChemBase编号: 772396
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)Cc2ccccc2)C(=O)NCC)c(ncs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1scnc1C
• InChI: InChI=1S/C19H24N4O2S/c1-3-20-18(24)16-9-15(22-19(25)17-13(2)21-12-26-17)11-23(16)10-14-7-5-4-6-8-14/h4-8,12,15-16H,3,9-11H2,1-2H3,(H,20,24)(H,22,25)/t15-,16-/m0/s1
• InChIKey: OCEGOAALIBLTKR-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.526502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26831603
• LogD (pH = 7.4): 1.0923215
• Log P: 1.1249651
• 摩尔折射率: 102.1128 cm^3
• 极化性: 39.061802 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: 0.22
• LOG S: -3.41
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6