(2S,4S)-4-amino-N,N-diethyl-1-[3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 848734
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)CCc1ccc(F)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1ccc(cc1)F)N)CC
• InChI: InChI=1S/C18H26FN3O2/c1-3-21(4-2)18(24)16-11-15(20)12-22(16)17(23)10-7-13-5-8-14(19)9-6-13/h5-6,8-9,15-16H,3-4,7,10-12,20H2,1-2H3/t15-,16-/m0/s1
• InChIKey: AVRXDAVTSAWTIR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.407158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9058543
• LogD (pH = 7.4): -0.7040615
• Log P: 1.0338573
• 摩尔折射率: 91.2577 cm^3
• 极化性: 35.31354 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.66
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6