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

• ChemBase编号: 489109
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: c1(n(c2c(c1)cccc2Cl)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)c(Cl)ccc2)C
• InChI: InChI=1S/C19H26ClN3O3/c1-21(6-7-24)9-14-10-23(11-15(14)12-25)19(26)17-8-13-4-3-5-16(20)18(13)22(17)2/h3-5,8,14-15,24-25H,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: KLTQCTVCCORQEE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(7-chloro-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-(7-chloro-1-methylindole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(7-chloro-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): -2.7176886
• LogD (pH = 7.4): -1.1230131
• Log P: 0.48186597
• 摩尔折射率: 103.7584 cm^3
• 极化性: 40.63065 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: -2.9
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 6