(3S,4S)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 537811
• 分子式: C19H20ClN3O3S
• 平均质量: 405.8984
• 单一同位素质量: 405.0913902
• SMILES: n12c(C(=O)N3C[C@@H]([C@H](C3)O)OC(C)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H20ClN3O3S/c1-11(2)26-17-9-22(8-16(17)24)18(25)15-10-27-19-21-14(7-23(15)19)12-4-3-5-13(20)6-12/h3-7,10-11,16-17,24H,8-9H2,1-2H3/t16-,17-/m0/s1
• InChIKey: LAPQOYKCIQHBLM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.631101
• LogD (pH = 7.4): 2.6326592
• Log P: 2.6326792
• 摩尔折射率: 115.7053 cm^3
• 极化性: 41.140884 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.11
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4