2-(1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}pyrrolidin-2-yl)ethan-1-ol

• ChemBase编号: 610822
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: N1(Cc2cc(c(OC(C)C)cc2)CO)C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1ccc(c(c1)CO)OC(C)C
• InChI: InChI=1S/C17H27NO3/c1-13(2)21-17-6-5-14(10-15(17)12-20)11-18-8-3-4-16(18)7-9-19/h5-6,10,13,16,19-20H,3-4,7-9,11-12H2,1-2H3
• InChIKey: QRYXCOJEGAGNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}pyrrolidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}pyrrolidin-2-yl)ethanol
• 别名: 2-{1-[3-(hydroxymethyl)-4-isopropoxybenzyl]pyrrolidin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 14.648035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5136384
• LogD (pH = 7.4): 0.14725074
• Log P: 1.5984268
• 摩尔折射率: 85.4161 cm^3
• 极化性: 33.286636 Å^3
• 极化表面积: 52.93 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: 1.12
• LOG S: -1.29
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7