(2S,4R)-1-{2-[4-(dimethylamino)phenyl]acetyl}-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 779739
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CO
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1ccc(cc1)N(C)C)NC(=O)CO
• InChI: InChI=1S/C19H28N4O4/c1-4-20-19(27)16-10-14(21-17(25)12-24)11-23(16)18(26)9-13-5-7-15(8-6-13)22(2)3/h5-8,14,16,24H,4,9-12H2,1-3H3,(H,20,27)(H,21,25)/t14-,16+/m1/s1
• InChIKey: DNQCREFTZOZJIL-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-{2-[4-(dimethylamino)phenyl]acetyl}-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-{2-[4-(dimethylamino)phenyl]acetyl}-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-{[4-(dimethylamino)phenyl]acetyl}-N-ethyl-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.531699
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1185648
• LogD (pH = 7.4): -1.0255796
• Log P: -1.0242549
• 摩尔折射率: 102.3696 cm^3
• 极化性: 38.968975 Å^3

Provided by Chembridge

• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.91