[(3R,4R)-1-(2-chloro-4,5-difluorobenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 649609
• 分子式: C15H19ClF2N2O2
• 平均质量: 332.7733664
• 单一同位素质量: 332.11031198
• SMILES: N1(C(=O)c2c(cc(c(c2)F)F)Cl)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C15H19ClF2N2O2/c1-19(2)5-9-6-20(7-10(9)8-21)15(22)11-3-13(17)14(18)4-12(11)16/h3-4,9-10,21H,5-8H2,1-2H3/t9-,10-/m1/s1
• InChIKey: ZHSWIVSQDNWDHD-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-chloro-4,5-difluorobenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-chloro-4,5-difluorobenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(2-chloro-4,5-difluorobenzoyl)-4-[(dimethylamino)methyl]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): -2.0785103
• LogD (pH = 7.4): -0.5957713
• Log P: 1.2149327
• 摩尔折射率: 82.0382 cm^3
• 极化性: 30.694513 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: 0.39
• LOG S: -1.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4