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

• ChemBase编号: 431940
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2c(n1C)ccc(c2)F)C
• InChI: InChI=1S/C19H26FN3O3/c1-21(5-6-24)9-14-10-23(11-15(14)12-25)19(26)18-8-13-7-16(20)3-4-17(13)22(18)2/h3-4,7-8,14-15,24-25H,5-6,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: DQBMVHPUHWRRHE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(5-fluoro-1-methylindole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]-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): -3.1790311
• LogD (pH = 7.4): -1.584356
• Log P: 0.020523222
• 摩尔折射率: 99.17 cm^3
• 极化性: 38.40803 Å^3
• 极化表面积: 68.94 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: -0.91
• LOG S: -2.38
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 6