2-({[(3R,4R)-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 503915
• 分子式: C19H25ClN2O5
• 平均质量: 396.8652
• 单一同位素质量: 396.14519959
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)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(o1)c(OC)cc(c2)Cl)C
• InChI: InChI=1S/C19H25ClN2O5/c1-21(3-4-23)8-13-9-22(10-14(13)11-24)19(25)17-6-12-5-15(20)7-16(26-2)18(12)27-17/h5-7,13-14,23-24H,3-4,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: QTRCENLFYXHECF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(5-chloro-7-methoxy-1-benzofuran-2-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0386744
• LogD (pH = 7.4): -1.4439989
• Log P: 0.16088004
• 摩尔折射率: 103.0795 cm^3
• 极化性: 40.59439 Å^3
• 极化表面积: 86.38 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: 6
• 质子供体: 2
• Log P: -0.27
• LOG S: -3.17
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 7