(2S,4S)-1-(2,4-dimethylbenzoyl)-N,N-diethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 371045
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)c2c(cc(cc2)C)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)CO
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1C)C)NC(=O)CO)CC
• InChI: InChI=1S/C20H29N3O4/c1-5-22(6-2)20(27)17-10-15(21-18(25)12-24)11-23(17)19(26)16-8-7-13(3)9-14(16)4/h7-9,15,17,24H,5-6,10-12H2,1-4H3,(H,21,25)/t15-,17-/m0/s1
• InChIKey: VWQZAUOVPYUYSW-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,4-dimethylbenzoyl)-N,N-diethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,4-dimethylbenzoyl)-N,N-diethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,4-dimethylbenzoyl)-N,N-diethyl-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.556658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4948626
• LogD (pH = 7.4): 0.49486235
• Log P: 0.49486265
• 摩尔折射率: 103.6173 cm^3
• 极化性: 39.290485 Å^3
• 极化表面积: 89.95 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: 2
• Log P: -0.17
• LOG S: -3.1
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6