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

• ChemBase编号: 561849
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: N1(C(=O)c2sccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ccc2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccs1)NC(=O)c1cccn1C
• InChI: InChI=1S/C18H22N4O3S/c1-3-19-16(23)14-10-12(20-17(24)13-6-4-8-21(13)2)11-22(14)18(25)15-7-5-9-26-15/h4-9,12,14H,3,10-11H2,1-2H3,(H,19,23)(H,20,24)/t12-,14-/m0/s1
• InChIKey: IDCWESZWUVZMOL-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.932336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6954009
• LogD (pH = 7.4): 0.695401
• Log P: 0.695401
• 摩尔折射率: 99.2808 cm^3
• 极化性: 37.186302 Å^3
• 极化表面积: 83.44 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: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.25
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 5