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

• ChemBase编号: 633171
• 分子式: C16H21ClF2N2O3
• 平均质量: 362.7993464
• 单一同位素质量: 362.12087666
• SMILES: N1(C(=O)c2c(cc(c(c2)F)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)c(cc1Cl)F)C
• InChI: InChI=1S/C16H21ClF2N2O3/c1-20(2-3-22)6-10-7-21(8-11(10)9-23)16(24)12-4-14(18)15(19)5-13(12)17/h4-5,10-11,22-23H,2-3,6-9H2,1H3/t10-,11-/m1/s1
• InChIKey: IDMAXOBHYAJWSE-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(2-chloro-4,5-difluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(2-chloro-4,5-difluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2-chloro-4,5-difluorobenzoyl)-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): -2.6747239
• LogD (pH = 7.4): -1.0800488
• Log P: 0.52483064
• 摩尔折射率: 88.3305 cm^3
• 极化性: 33.201813 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: 0.0
• LOG S: -3.16
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6