(2S,4S)-N,N-diethyl-4-[1-(2-fluorophenyl)cyclopropaneamido]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 693634
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)N(CC)CC)(CC1)c1c(F)cccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C1(CC1)c1ccccc1F)CC
• InChI: InChI=1S/C20H28FN3O2/c1-4-24(5-2)18(25)17-12-14(13-23(17)3)22-19(26)20(10-11-20)15-8-6-7-9-16(15)21/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,22,26)/t14-,17-/m0/s1
• InChIKey: RMWRCLLDJGCLQW-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.544873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37443933
• LogD (pH = 7.4): 1.6898552
• Log P: 1.8165156
• 摩尔折射率: 99.1026 cm^3
• 极化性: 38.262787 Å^3
• 极化表面积: 52.65 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: 1.16
• LOG S: -2.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6