6-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 713272
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C19H19N3O3S/c23-12-15-3-1-2-13(9-15)8-14-4-5-21(11-14)17(24)16-10-20-19-22(18(16)25)6-7-26-19/h1-3,6-7,9-10,14,23H,4-5,8,11-12H2
• InChIKey: GFJNKNIAXXCEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-({3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6966594
• LogD (pH = 7.4): 1.6966596
• Log P: 1.6966596
• 摩尔折射率: 101.0297 cm^3
• 极化性: 38.463593 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.5
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 4