3-(2-ethyl-1H-imidazol-1-yl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 543782
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(C1)Cc1cccc(c1)CO
• InChI: InChI=1S/C20H27N3O2/c1-2-19-21-8-11-22(19)10-7-20(25)23-9-6-17(14-23)12-16-4-3-5-18(13-16)15-24/h3-5,8,11,13,17,24H,2,6-7,9-10,12,14-15H2,1H3
• InChIKey: CTZMNNGMHIXVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• 别名: [3-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]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): 0.84529614
• LogD (pH = 7.4): 1.6423111
• Log P: 1.8392512
• 摩尔折射率: 98.9012 cm^3
• 极化性: 38.006367 Å^3
• 极化表面积: 58.36 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: 1.51
• LOG S: -2.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7