(2S,4R)-N,N-diethyl-1-(4-fluorobenzoyl)-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 317622
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)COC)C(=O)c1ccc(cc1)F
• Canonical SMILES: COCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1ccc(cc1)F)C(=O)N(CC)CC
• InChI: InChI=1S/C19H26FN3O4/c1-4-22(5-2)19(26)16-10-15(21-17(24)12-27-3)11-23(16)18(25)13-6-8-14(20)9-7-13/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: AOXDYSPUAXRVCD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(4-fluorobenzoyl)-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(4-fluorobenzoyl)-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(4-fluorobenzoyl)-4-[(methoxyacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.511958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25384825
• LogD (pH = 7.4): 0.25384802
• Log P: 0.2538483
• 摩尔折射率: 98.5025 cm^3
• 极化性: 37.40574 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.68
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7