2-({[(3R,4R)-4-(hydroxymethyl)-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 736336
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(Cc2c3c(nccc3)ccc2C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(C)ccc2c1cccn2)C
• InChI: InChI=1S/C20H29N3O2/c1-15-5-6-20-18(4-3-7-21-20)19(15)13-23-11-16(17(12-23)14-25)10-22(2)8-9-24/h3-7,16-17,24-25H,8-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: SDKDTBFFQRVLKY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(6-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6824684
• LogD (pH = 7.4): -2.2026517
• Log P: 0.9498625
• 摩尔折射率: 101.7263 cm^3
• 极化性: 40.710636 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.4
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7