(2S,4S)-1-(2,2-diphenylethyl)-4-{[(2-fluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 851345
• 分子式: C27H30FN3O
• 平均质量: 431.5450032
• 单一同位素质量: 431.23729082
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(F)cccc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)NCc1ccccc1F
• InChI: InChI=1S/C27H30FN3O/c1-29-27(32)26-16-23(30-17-22-14-8-9-15-25(22)28)18-31(26)19-24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,23-24,26,30H,16-19H2,1H3,(H,29,32)/t23-,26-/m0/s1
• InChIKey: NATGAGQJCPEVCV-OZXSUGGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.206485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.95605206
• LogD (pH = 7.4): 2.9887002
• Log P: 4.259727
• 摩尔折射率: 126.5911 cm^3
• 极化性: 49.204185 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.67
• LOG S: -4.08
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8