methyl (2S,4R)-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 435490
• 分子式: C19H18FN3O5S
• 平均质量: 419.4267232
• 单一同位素质量: 419.09511991
• SMILES: c1(n2c(nc(c2)c2cc(c(cc2)OC)F)sc1)C(=O)N1[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1csc2n1cc(n2)c1ccc(c(c1)F)OC)O
• InChI: InChI=1S/C19H18FN3O5S/c1-27-16-4-3-10(5-12(16)20)13-8-23-15(9-29-19(23)21-13)17(25)22-7-11(24)6-14(22)18(26)28-2/h3-5,8-9,11,14,24H,6-7H2,1-2H3/t11-,14+/m1/s1
• InChIKey: BSXVYCYBMJMSNA-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4-hydroxy-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.794011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1217206
• LogD (pH = 7.4): 1.1232644
• Log P: 1.1232841
• 摩尔折射率: 113.1634 cm^3
• 极化性: 39.796284 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.94
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5