(3S,4S)-1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 622001
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: n12c(C(=O)N3C[C@@H]([C@H](C3)O)OC(C)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1csc2n1cc(n2)c1cc(C)ccc1C)C
• InChI: InChI=1S/C21H25N3O3S/c1-12(2)27-19-10-23(9-18(19)25)20(26)17-11-28-21-22-16(8-24(17)21)15-7-13(3)5-6-14(15)4/h5-8,11-12,18-19,25H,9-10H2,1-4H3/t18-,19-/m0/s1
• InChIKey: MTUIATQPKVVTTL-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[6-(2,5-dimethylphenyl)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): 3.0539074
• LogD (pH = 7.4): 3.0554574
• Log P: 3.0554774
• 摩尔折射率: 120.9829 cm^3
• 极化性: 42.76908 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: 2.64
• LOG S: -4.37
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4