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

• ChemBase编号: 528871
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: N1(C(=O)CC2CCCC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H27NO2/c21-14-18-7-3-6-16(11-18)10-17-8-9-20(13-17)19(22)12-15-4-1-2-5-15/h3,6-7,11,15,17,21H,1-2,4-5,8-10,12-14H2
• InChIKey: DFYMZFCWVXILOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8563912
• LogD (pH = 7.4): 2.856392
• Log P: 2.856392
• 摩尔折射率: 88.9601 cm^3
• 极化性: 34.633972 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.0
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5