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

• ChemBase编号: 683914
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: c1(n(c2c(c1C)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)c1c(C)c2c(n1C)ccc(c2)F)C
• InChI: InChI=1S/C20H28FN3O3/c1-13-17-8-16(21)4-5-18(17)23(3)19(13)20(27)24-10-14(15(11-24)12-26)9-22(2)6-7-25/h4-5,8,14-15,25-26H,6-7,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: WYSQUJZVSKIZBR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(5-fluoro-1,3-dimethyl-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-1,3-dimethylindole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(5-fluoro-1,3-dimethyl-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): -2.6656098
• LogD (pH = 7.4): -1.0709345
• Log P: 0.5339446
• 摩尔折射率: 104.2112 cm^3
• 极化性: 40.169556 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: -0.45
• LOG S: -2.88
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 6