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

• ChemBase编号: 604253
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1cc2c(nccc2)cc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C19H27N3O2/c1-21(7-8-23)11-17-12-22(13-18(17)14-24)10-15-4-5-19-16(9-15)3-2-6-20-19/h2-6,9,17-18,23-24H,7-8,10-14H2,1H3/t17-,18-/m1/s1
• InChIKey: NUFVMJBSKHCYNS-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.0218906
• LogD (pH = 7.4): -2.2809734
• Log P: 0.4364411
• 摩尔折射率: 96.6851 cm^3
• 极化性: 38.944798 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: 0.36
• LOG S: -0.9
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7