[(2S)-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 666885
• 分子式: C18H18FN3O3S
• 平均质量: 375.4172232
• 单一同位素质量: 375.10529067
• SMILES: c1(n2c(nc(c2)c2cc(c(cc2)OC)F)sc1)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1csc2n1cc(n2)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C18H18FN3O3S/c1-25-16-5-4-11(7-13(16)19)14-8-22-15(10-26-18(22)20-14)17(24)21-6-2-3-12(21)9-23/h4-5,7-8,10,12,23H,2-3,6,9H2,1H3/t12-/m0/s1
• InChIKey: PEVHLYVQTMEIAH-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.093811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8032343
• LogD (pH = 7.4): 1.8047932
• Log P: 1.8048131
• 摩尔折射率: 107.209 cm^3
• 极化性: 37.10104 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.65
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3