2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 363893
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H23FN2O2/c1-12-8-19(11-16(12,2)21)15(20)10-18(3)9-13-6-4-5-7-14(13)17/h4-7,12,21H,8-11H2,1-3H3/t12-,16+/m1/s1
• InChIKey: XHDHWEMVZLGVHS-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[N-(2-fluorobenzyl)-N-methylglycyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32863384
• LogD (pH = 7.4): 1.160375
• Log P: 1.1937374
• 摩尔折射率: 80.4308 cm^3
• 极化性: 31.03462 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4