(2S,4S)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 835131
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2sccc2)C1)Cc1cc(O)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)O)NC(=O)c1cccs1
• InChI: InChI=1S/C19H23N3O3S/c1-2-20-18(24)16-10-14(21-19(25)17-7-4-8-26-17)12-22(16)11-13-5-3-6-15(23)9-13/h3-9,14,16,23H,2,10-12H2,1H3,(H,20,24)(H,21,25)/t14-,16-/m0/s1
• InChIKey: YEEDLBPYGGFOGF-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-hydroxybenzyl)-4-[(2-thienylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.4162035
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2989057
• LogD (pH = 7.4): 1.7953222
• Log P: 1.8116788
• 摩尔折射率: 101.3996 cm^3
• 极化性: 38.789185 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 0.64
• LOG S: -1.89
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6