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

• ChemBase编号: 554679
• 分子式: C18H26F2N2O3
• 平均质量: 356.4074464
• 单一同位素质量: 356.19114914
• SMILES: N1(C(=O)c2c(c(c(cc2)C)F)F)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(c(c1F)F)C)CC
• InChI: InChI=1S/C18H26F2N2O3/c1-3-21(6-7-23)8-13-9-22(10-14(13)11-24)18(25)15-5-4-12(2)16(19)17(15)20/h4-5,13-14,23-24H,3,6-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: NZBOPNXQVBZDTH-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5254867
• LogD (pH = 7.4): -1.0808741
• Log P: 0.7910153
• 摩尔折射率: 93.3155 cm^3
• 极化性: 34.809002 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.93
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7