N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 329921
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: N1(C(=O)c2nc(sc2)C)[C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1csc(n1)C)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C17H21N5O3S/c1-3-18-16(24)14-7-11(21-15(23)12-5-4-6-19-12)8-22(14)17(25)13-9-26-10(2)20-13/h4-6,9,11,14,19H,3,7-8H2,1-2H3,(H,18,24)(H,21,23)/t11-,14-/m0/s1
• InChIKey: QCJSNHYMVWNTOO-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750292
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.27345163
• LogD (pH = 7.4): -0.2734488
• Log P: -0.2734486
• 摩尔折射率: 96.7713 cm^3
• 极化性: 36.35252 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.37
• LOG S: -2.08
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5