1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 717137
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: n12c(nc(cc1=O)CN1C(=O)CC(C1)c1ccccc1)sc(c2)C
• Canonical SMILES: O=C1CC(CN1Cc1cc(=O)n2c(n1)sc(c2)C)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c1-12-9-21-17(23)8-15(19-18(21)24-12)11-20-10-14(7-16(20)22)13-5-3-2-4-6-13/h2-6,8-9,14H,7,10-11H2,1H3
• InChIKey: KHZPEJTZLWGZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-4-phenylpyrrolidin-2-one
• 别名: 2-methyl-7-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9825747
• LogD (pH = 7.4): 1.9825748
• Log P: 1.9825748
• 摩尔折射率: 96.3637 cm^3
• 极化性: 35.996906 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.51
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3