1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 452285
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12nc(CC(=O)N3CC(Cc4ccc(cc4)CO)CC3)cn1ccs2
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C19H21N3O2S/c23-13-15-3-1-14(2-4-15)9-16-5-6-21(11-16)18(24)10-17-12-22-7-8-25-19(22)20-17/h1-4,7-8,12,16,23H,5-6,9-11,13H2
• InChIKey: RSRUDZMEHQYHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: (4-{[1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)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): 2.0255337
• LogD (pH = 7.4): 2.0388792
• Log P: 2.039052
• 摩尔折射率: 109.5881 cm^3
• 极化性: 37.39794 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.17
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5