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

• ChemBase编号: 626757
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-14-15(2)21-20-16(5-4-6-19(14)20)10-23-11-17(18(12-23)13-25)9-22(3)7-8-24/h4-6,17-18,21,24-25H,7-13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: FIEWTGMQNMOSKF-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192501
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.497497
• LogD (pH = 7.4): -1.9229851
• Log P: 1.0905311
• 摩尔折射率: 104.0412 cm^3
• 极化性: 41.05938 Å^3
• 极化表面积: 62.73 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: 1.33
• LOG S: -1.85
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7