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

• ChemBase编号: 366477
• 分子式: C14H21FN2O2
• 平均质量: 268.3271432
• 单一同位素质量: 268.15870614
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1c(c(F)ccc1)OC
• Canonical SMILES: COc1c(cccc1F)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C14H21FN2O2/c1-16(2)12-8-17(9-13(12)18)7-10-5-4-6-11(15)14(10)19-3/h4-6,12-13,18H,7-9H2,1-3H3/t12-,13-/m0/s1
• InChIKey: KYCKQMOHPVBPBF-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0013433
• LogD (pH = 7.4): -0.36768255
• Log P: 1.176225
• 摩尔折射率: 72.9631 cm^3
• 极化性: 28.342344 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.53
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4