(2S)-1-{3-[(3-ethylphenyl)carbamoyl]propanoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 580445
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1([C@H](C(=O)N)CCC1)C(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C17H23N3O3/c1-2-12-5-3-6-13(11-12)19-15(21)8-9-16(22)20-10-4-7-14(20)17(18)23/h3,5-6,11,14H,2,4,7-10H2,1H3,(H2,18,23)(H,19,21)/t14-/m0/s1
• InChIKey: CMGYOWUNEGHKGB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{3-[(3-ethylphenyl)carbamoyl]propanoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{3-[(3-ethylphenyl)carbamoyl]propanoyl}pyrrolidine-2-carboxamide
• 别名: (2S)-1-{4-[(3-ethylphenyl)amino]-4-oxobutanoyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.169164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9230129
• LogD (pH = 7.4): 0.9230129
• Log P: 0.923013
• 摩尔折射率: 88.2652 cm^3
• 极化性: 33.412846 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.88
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6