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

• ChemBase编号: 609748
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CN(CC(=O)N1C[C@](C(C1)(C)C)(C)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O2/c1-16(2)11-20(12-17(16,3)22)15(21)10-19(4)9-13-5-7-14(18)8-6-13/h5-8,22H,9-12H2,1-4H3/t17-/m0/s1
• InChIKey: BPDUMLZPVBYIHK-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11983947
• LogD (pH = 7.4): 1.5228637
• Log P: 1.686089
• 摩尔折射率: 84.7737 cm^3
• 极化性: 32.871212 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: 2.29
• LOG S: -3.4
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4