(3R,4R)-N-[2-(2-fluorophenyl)ethyl]-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxamide

• ChemBase编号: 339049
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: N1(C(=O)NCCc2c(F)cccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)NCCc1ccccc1F
• InChI: InChI=1S/C15H21FN2O2/c1-11-9-18(10-15(11,2)20)14(19)17-8-7-12-5-3-4-6-13(12)16/h3-6,11,20H,7-10H2,1-2H3,(H,17,19)/t11-,15+/m1/s1
• InChIKey: AVIBHUZKCHEGPP-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-[2-(2-fluorophenyl)ethyl]-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-[2-(2-fluorophenyl)ethyl]-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-[2-(2-fluorophenyl)ethyl]-3-hydroxy-3,4-dimethyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.184386
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4810305
• LogD (pH = 7.4): 1.4810306
• Log P: 1.4810307
• 摩尔折射率: 75.3302 cm^3
• 极化性: 28.823078 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3