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

• ChemBase编号: 451281
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1)Cc1cc(C=C)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C=C)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H26N4O2/c1-3-15-7-5-8-16(11-15)13-25-14-17(12-19(25)21(27)22-4-2)24-20(26)18-9-6-10-23-18/h3,5-11,17,19,23H,1,4,12-14H2,2H3,(H,22,27)(H,24,26)/t17-,19-/m0/s1
• InChIKey: RXEBHDJXJOMELX-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.783549
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.60950834
• LogD (pH = 7.4): 1.8393202
• Log P: 1.93895
• 摩尔折射率: 106.8514 cm^3
• 极化性: 40.71686 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: 1.46
• LOG S: -3.12
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7