2-[ethyl({[(3R,4R)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 494474
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]c2c(c1C)cccc2F)CC
• InChI: InChI=1S/C20H28FN3O3/c1-3-23(7-8-25)9-14-10-24(11-15(14)12-26)20(27)18-13(2)16-5-4-6-17(21)19(16)22-18/h4-6,14-15,22,25-26H,3,7-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: PWENQODJZYIKEX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[(3R*,4R*)-1-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 11.833149
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6494255
• LogD (pH = 7.4): -1.2048267
• Log P: 0.6670765
• 摩尔折射率: 104.0631 cm^3
• 极化性: 40.25507 Å^3
• 极化表面积: 79.8 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: 3
• Log P: -0.4
• LOG S: -2.92
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7