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

• ChemBase编号: 735744
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)Cc2ccccc2)[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)Cc1ccccc1)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-21-20(27)17-12-15(23-19(26)16-9-6-10-22-16)13-24(17)18(25)11-14-7-4-3-5-8-14/h3-10,15,17,22H,2,11-13H2,1H3,(H,21,27)(H,23,26)/t15-,17-/m0/s1
• InChIKey: SGEMBLCXFNIXHA-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.747078 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.780419
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.53900886
• LogD (pH = 7.4): 0.5390088
• Log P: 0.539009
• 摩尔折射率: 101.5456 cm^3

Provided by Chembridge

• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.88