N-[(3R,5S)-5-[(propan-2-yl)carbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 589037
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2[nH]ccc2)C1)Cc1cscc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccsc1)NC(=O)c1[nH]ccc1)C
• InChI: InChI=1S/C18H24N4O2S/c1-12(2)20-18(24)16-8-14(21-17(23)15-4-3-6-19-15)10-22(16)9-13-5-7-25-11-13/h3-7,11-12,14,16,19H,8-10H2,1-2H3,(H,20,24)(H,21,23)/t14-,16+/m1/s1
• InChIKey: USPKQYOYZPFQIL-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-[(propan-2-yl)carbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4R)-N-isopropyl-4-[(1H-pyrrol-2-ylcarbonyl)amino]-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.77705
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.2932763
• LogD (pH = 7.4): 1.3390788
• Log P: 1.3992649
• 摩尔折射率: 98.6897 cm^3
• 极化性: 37.718014 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.68
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6