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

• ChemBase编号: 463107
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: c1([nH]c2c(c1C)cccc2F)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)c1[nH]c2c(c1C)cccc2F)C
• InChI: InChI=1S/C19H26FN3O3/c1-12-15-4-3-5-16(20)18(15)21-17(12)19(26)23-9-13(14(10-23)11-25)8-22(2)6-7-24/h3-5,13-14,21,24-25H,6-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: MPZYCPNVXINGQO-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.832581
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.889286
• LogD (pH = 7.4): -1.2946247
• Log P: 0.31026855
• 摩尔折射率: 99.3145 cm^3
• 极化性: 38.41771 Å^3
• 极化表面积: 79.8 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: 3
• Log P: -0.93
• LOG S: -2.37
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6