(2S,4S)-4-acetamido-N,N-diethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 554687
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)C)Cc1cc(c(cc1)OC)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1)F)OC)NC(=O)C)CC
• InChI: InChI=1S/C19H28FN3O3/c1-5-22(6-2)19(25)17-10-15(21-13(3)24)12-23(17)11-14-7-8-18(26-4)16(20)9-14/h7-9,15,17H,5-6,10-12H2,1-4H3,(H,21,24)/t15-,17-/m0/s1
• InChIKey: OQCWQVOZRBEPCV-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N,N-diethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N,N-diethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N,N-diethyl-1-(3-fluoro-4-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.8553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06942266
• LogD (pH = 7.4): 0.88208795
• Log P: 0.91370296
• 摩尔折射率: 98.1832 cm^3
• 极化性: 37.84953 Å^3
• 极化表面积: 61.88 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: 0.62
• LOG S: -2.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7