3-ethoxy-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 699147
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)CCOCC)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: CCOCCC(=O)N1CCC(C1)Cc1cccc(c1)CO
• InChI: InChI=1S/C17H25NO3/c1-2-21-9-7-17(20)18-8-6-15(12-18)10-14-4-3-5-16(11-14)13-19/h3-5,11,15,19H,2,6-10,12-13H2,1H3
• InChIKey: SIJYWUWHNHAATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-ethoxy-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• 别名: (3-{[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4185561
• LogD (pH = 7.4): 1.4185561
• Log P: 1.4185561
• 摩尔折射率: 83.6852 cm^3
• 极化性: 32.36831 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.66
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7