(3S,4R)-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 651360
• 分子式: C18H15N3O4S
• 平均质量: 369.3944
• 单一同位素质量: 369.07832698
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C18H15N3O4S/c22-15(12-8-19-18-21(16(12)23)6-7-26-18)20-9-13(14(10-20)17(24)25)11-4-2-1-3-5-11/h1-8,13-14H,9-10H2,(H,24,25)/t13-,14+/m0/s1
• InChIKey: HVOCGIILYHYSNQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.986612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.124249674
• LogD (pH = 7.4): -1.7686076
• Log P: 1.3980926
• 摩尔折射率: 95.6987 cm^3
• 极化性: 36.56564 Å^3
• 极化表面积: 90.28 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.67
• 极化表面积: 91.98 Å^2
• 可自由旋转的化学键: 3