(3R,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 822628
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H25FN2O/c1-13-11-20(12-17(13,2)21)14-7-9-19(10-8-14)16-6-4-3-5-15(16)18/h3-6,13-14,21H,7-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: JGYVXMSDKCTUAP-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[1-(2-fluorophenyl)-4-piperidinyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.389068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1841626
• LogD (pH = 7.4): -0.21790135
• Log P: 2.2687979
• 摩尔折射率: 84.0676 cm^3
• 极化性: 32.065983 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.67
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2