2-[(2S,4S)-2-(diethylcarbamoyl)-4-(2-phenylacetamido)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 514234
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)Cc1ccccc1)CC(=O)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC(=O)O)NC(=O)Cc1ccccc1)CC
• InChI: InChI=1S/C19H27N3O4/c1-3-21(4-2)19(26)16-11-15(12-22(16)13-18(24)25)20-17(23)10-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1
• InChIKey: OOFANNPUAFAONU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4S)-2-(diethylcarbamoyl)-4-(2-phenylacetamido)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(2S,4S)-2-(diethylcarbamoyl)-4-(2-phenylacetamido)pyrrolidin-1-yl]acetic acid
• 别名: {(2S,4S)-2-[(diethylamino)carbonyl]-4-[(phenylacetyl)amino]pyrrolidin-1-yl}acetic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.226455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3828518
• LogD (pH = 7.4): -2.5171306
• Log P: -1.312313
• 摩尔折射率: 97.6975 cm^3
• 极化性: 38.018787 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -4.61
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 8