1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 651668
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(=O)COCCOC)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: COCCOCC(=O)N1CCC(C1)Cc1cccc(c1)CO
• InChI: InChI=1S/C17H25NO4/c1-21-7-8-22-13-17(20)18-6-5-15(11-18)9-14-3-2-4-16(10-14)12-19/h2-4,10,15,19H,5-9,11-13H2,1H3
• InChIKey: QZCLKZLYEAQYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-methoxyethoxy)ethanone
• 别名: [3-({1-[(2-methoxyethoxy)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7777599
• LogD (pH = 7.4): 0.7777599
• Log P: 0.7777599
• 摩尔折射率: 85.2807 cm^3
• 极化性: 33.07144 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.12
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8