(2S,4S)-N-ethyl-1-(oxan-4-yl)-4-(3-phenylpropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 732185
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1ccccc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-2-22-21(26)19-14-17(15-24(19)18-10-12-27-13-11-18)23-20(25)9-8-16-6-4-3-5-7-16/h3-7,17-19H,2,8-15H2,1H3,(H,22,26)(H,23,25)/t17-,19-/m0/s1
• InChIKey: QOJANIJGKPBNDJ-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-(3-phenylpropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-(3-phenylpropanamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3-phenylpropanoyl)amino]-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.305568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3029563
• LogD (pH = 7.4): 0.39798298
• Log P: 0.8638097
• 摩尔折射率: 105.0441 cm^3
• 极化性: 41.131123 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.85
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7