(3S,4S)-4-(dimethylamino)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]pyrrolidin-3-ol

• ChemBase编号: 451729
• 分子式: C15H23FN2O3
• 平均质量: 298.3531232
• 单一同位素质量: 298.16927083
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)F)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: COc1cc(F)c(cc1OC)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C15H23FN2O3/c1-17(2)12-8-18(9-13(12)19)7-10-5-14(20-3)15(21-4)6-11(10)16/h5-6,12-13,19H,7-9H2,1-4H3/t12-,13-/m0/s1
• InChIKey: BKKZLZUCCADEPN-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-(2-fluoro-4,5-dimethoxybenzyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.186001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1475253
• LogD (pH = 7.4): -0.51549035
• Log P: 1.0185537
• 摩尔折射率: 79.4263 cm^3
• 极化性: 30.880774 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.75
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5