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

• ChemBase编号: 777295
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CCc2ccccc2)C(=O)NCC)c([nH]cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)c1cc[nH]c1C
• InChI: InChI=1S/C21H28N4O2/c1-3-22-21(27)19-13-17(24-20(26)18-9-11-23-15(18)2)14-25(19)12-10-16-7-5-4-6-8-16/h4-9,11,17,19,23H,3,10,12-14H2,1-2H3,(H,22,27)(H,24,26)/t17-,19+/m1/s1
• InChIKey: XBDUOBZMZOHTIX-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.029495
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.077032715
• LogD (pH = 7.4): 1.5614333
• Log P: 1.7704693
• 摩尔折射率: 107.1923 cm^3
• 极化性: 40.734234 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.7
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7