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

• ChemBase编号: 527068
• 分子式: C14H20ClFN2O3S
• 平均质量: 350.8366032
• 单一同位素质量: 350.08671941
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(C)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H20ClFN2O3S/c1-17(2)6-10-7-18(8-11(10)9-19)22(20,21)12-3-4-14(16)13(15)5-12/h3-5,10-11,19H,6-9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: CKNNEPWNQVLBFR-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-chloro-4-fluorobenzenesulfonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-chloro-4-fluorobenzenesulfonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(3-chloro-4-fluorophenyl)sulfonyl]-4-[(dimethylamino)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.4156685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4652987
• LogD (pH = 7.4): -0.98175776
• Log P: 0.8276212
• 摩尔折射率: 84.9013 cm^3
• 极化性: 33.437347 Å^3
• 极化表面积: 60.85 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: 2.07
• LOG S: -2.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4