2-ethoxy-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 765512
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C(=O)C(OCC)(C)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCOC(C(=O)N1CCC(C1)Cc1ccc(cc1)CO)(C)C
• InChI: InChI=1S/C18H27NO3/c1-4-22-18(2,3)17(21)19-10-9-16(12-19)11-14-5-7-15(13-20)8-6-14/h5-8,16,20H,4,9-13H2,1-3H3
• InChIKey: ZHQKLPUSLFXODB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 2-ethoxy-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-methylpropan-1-one
• 别名: (4-{[1-(2-ethoxy-2-methylpropanoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1830735
• LogD (pH = 7.4): 2.1830735
• Log P: 2.1830735
• 摩尔折射率: 88.193 cm^3
• 极化性: 34.209435 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.2
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6