2-({[(3R,4R)-4-(hydroxymethyl)-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 579454
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1cc2c(n(cc2)C)cc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)ccn2C)C
• InChI: InChI=1S/C19H29N3O2/c1-20(7-8-23)11-17-12-22(13-18(17)14-24)10-15-3-4-19-16(9-15)5-6-21(19)2/h3-6,9,17-18,23-24H,7-8,10-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: RMUNFQGYXODYPS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylindol-5-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.882572
• LogD (pH = 7.4): -2.1858764
• Log P: 0.6012245
• 摩尔折射率: 98.747 cm^3
• 极化性: 39.29127 Å^3
• 极化表面积: 51.87 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: 2
• Log P: 0.81
• LOG S: -1.3
• 极化表面积: 51.87 Å^2
• 可自由旋转的化学键: 7