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

• ChemBase编号: 407880
• 分子式: C15H20ClFN2O2
• 平均质量: 314.7829032
• 单一同位素质量: 314.11973379
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)F)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(Cl)ccc1F
• InChI: InChI=1S/C15H20ClFN2O2/c1-18(2)6-10-7-19(8-11(10)9-20)15(21)13-5-12(16)3-4-14(13)17/h3-5,10-11,20H,6-9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: MPXRSHUNHBNGTA-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloro-2-fluorobenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloro-2-fluorobenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(5-chloro-2-fluorobenzoyl)-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): -2.2212121
• LogD (pH = 7.4): -0.73847324
• Log P: 1.0722307
• 摩尔折射率: 81.8218 cm^3
• 极化性: 30.908123 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: -0.23
• LOG S: -2.61
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4