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

• ChemBase编号: 716056
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cc2c(n1C)ccc(c2)F)C
• InChI: InChI=1S/C19H28FN3O2/c1-21(5-6-24)9-15-10-23(11-16(15)13-25)12-18-8-14-7-17(20)3-4-19(14)22(18)2/h3-4,7-8,15-16,24-25H,5-6,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: PCNVNLJNLBDAHK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(5-fluoro-1-methylindol-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-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): -4.397683
• LogD (pH = 7.4): -1.7066487
• Log P: 0.66392756
• 摩尔折射率: 98.8409 cm^3
• 极化性: 38.91454 Å^3
• 极化表面积: 51.87 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: 0.95
• LOG S: -1.55
• 极化表面积: 51.87 Å^2
• 可自由旋转的化学键: 7