(2S,4S)-N,N-diethyl-4-[2-(4-fluorophenoxy)acetamido]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 700131
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: [C@@H]1(N(C[C@H](C1)NC(=O)COc1ccc(F)cc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)COc1ccc(cc1)F)CC
• InChI: InChI=1S/C18H26FN3O3/c1-4-22(5-2)18(24)16-10-14(11-21(16)3)20-17(23)12-25-15-8-6-13(19)7-9-15/h6-9,14,16H,4-5,10-12H2,1-3H3,(H,20,23)/t14-,16-/m0/s1
• InChIKey: ANPAGGKMVANYPV-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-[2-(4-fluorophenoxy)acetamido]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-[2-(4-fluorophenoxy)acetamido]-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-{[(4-fluorophenoxy)acetyl]amino}-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.649451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61521214
• LogD (pH = 7.4): 0.7270494
• Log P: 0.86380464
• 摩尔折射率: 93.0695 cm^3
• 极化性: 36.020203 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: 1.32
• LOG S: -2.89
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7