6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 383872
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C16H19N3O3S/c1-10-8-18(9-16(10,22)11-3-2-4-11)13(20)12-7-17-15-19(14(12)21)5-6-23-15/h5-7,10-11,22H,2-4,8-9H2,1H3/t10-,16+/m1/s1
• InChIKey: QVZSCVCQGVYQIL-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 13.933834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0012043
• LogD (pH = 7.4): 1.0012044
• Log P: 1.0012045
• 摩尔折射率: 87.2131 cm^3
• 极化性: 33.705807 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.84
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 2