(2S,4S)-N,N-diethyl-1-(3-fluorobenzoyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 468619
• 分子式: C18H24FN3O4
• 平均质量: 365.3992632
• 单一同位素质量: 365.17508448
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)CO)C(=O)c1cc(F)ccc1
• Canonical SMILES: OCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1cccc(c1)F)C(=O)N(CC)CC
• InChI: InChI=1S/C18H24FN3O4/c1-3-21(4-2)18(26)15-9-14(20-16(24)11-23)10-22(15)17(25)12-6-5-7-13(19)8-12/h5-8,14-15,23H,3-4,9-11H2,1-2H3,(H,20,24)/t14-,15-/m0/s1
• InChIKey: YJGAAXUMMUVDPD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-1-(3-fluorobenzoyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-1-(3-fluorobenzoyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-1-(3-fluorobenzoyl)-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.244603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38927823
• LogD (pH = 7.4): -0.38927877
• Log P: -0.38927817
• 摩尔折射率: 93.7513 cm^3
• 极化性: 35.511864 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: -0.84
• LOG S: -2.46
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6