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

• ChemBase编号: 834088
• 分子式: C16H22F2N2O3
• 平均质量: 328.3542864
• 单一同位素质量: 328.15984901
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H22F2N2O3/c1-19(4-5-21)7-12-8-20(9-13(12)10-22)16(23)11-2-3-14(17)15(18)6-11/h2-3,6,12-13,21-22H,4-5,7-10H2,1H3/t12-,13-/m1/s1
• InChIKey: BPVRWKHSARMWEN-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(3,4-difluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(3,4-difluorobenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(3,4-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): -3.2787688
• LogD (pH = 7.4): -1.6840935
• Log P: -0.07921402
• 摩尔折射率: 83.5257 cm^3
• 极化性: 31.231157 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: -0.61
• LOG S: -2.38
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6