2-({[(3R,4R)-1-(2-chloro-5-fluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 512723
• 分子式: C16H22ClFN2O3
• 平均质量: 344.8088832
• 单一同位素质量: 344.13029847
• SMILES: N1(C(=O)c2c(ccc(c2)F)Cl)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(F)ccc1Cl)C
• InChI: InChI=1S/C16H22ClFN2O3/c1-19(4-5-21)7-11-8-20(9-12(11)10-22)16(23)14-6-13(18)2-3-15(14)17/h2-3,6,11-12,21-22H,4-5,7-10H2,1H3/t11-,12-/m1/s1
• InChIKey: OOVNDFOWXYSOIB-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(2-chloro-5-fluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(2-chloro-5-fluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2-chloro-5-fluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8174257
• LogD (pH = 7.4): -1.2227507
• Log P: 0.38212872
• 摩尔折射率: 88.1141 cm^3
• 极化性: 33.420593 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.29
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6