[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(2-fluorophenyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 351399
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)c2ccc(c3c(F)cccc3)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C21H25FN2O2/c1-23(2)11-17-12-24(13-18(17)14-25)21(26)16-9-7-15(8-10-16)19-5-3-4-6-20(19)22/h3-10,17-18,25H,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: NTPQJCUTVHHZCR-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(2-fluorophenyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(2-fluorophenyl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(2'-fluorobiphenyl-4-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1780317
• LogD (pH = 7.4): 0.30470744
• Log P: 2.1154115
• 摩尔折射率: 102.1532 cm^3
• 极化性: 39.907925 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.12
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5