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

• ChemBase编号: 441600
• 分子式: C17H27FN2O2
• 平均质量: 310.4068832
• 单一同位素质量: 310.20565633
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1c(c(F)ccc1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc(c1C)F)C
• InChI: InChI=1S/C17H27FN2O2/c1-13-14(4-3-5-17(13)18)9-20-10-15(16(11-20)12-22)8-19(2)6-7-21/h3-5,15-16,21-22H,6-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: AVPQLWWKVRUOHF-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.129004
• LogD (pH = 7.4): -1.4375811
• Log P: 0.93490976
• 摩尔折射率: 88.0214 cm^3
• 极化性: 33.725403 Å^3
• 极化表面积: 46.94 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: 1.0
• LOG S: -1.31
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7