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

• ChemBase编号: 318629
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)C(=O)c1ccc(cc1)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)O)NC(=O)CO)CC
• InChI: InChI=1S/C18H25N3O5/c1-3-20(4-2)18(26)15-9-13(19-16(24)11-22)10-21(15)17(25)12-5-7-14(23)8-6-12/h5-8,13,15,22-23H,3-4,9-11H2,1-2H3,(H,19,24)/t13-,15+/m1/s1
• InChIKey: KDONIPGXAMCWMM-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.450897
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8360284
• LogD (pH = 7.4): -0.87230116
• Log P: -0.8355454
• 摩尔折射率: 95.5158 cm^3
• 极化性: 36.415398 Å^3
• 极化表面积: 110.18 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: 5
• 质子供体: 3
• Log P: -1.46
• LOG S: -1.33
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 6