(3S,4S)-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 734228
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: n12c(C(=O)N3C[C@@H]([C@H](C3)O)N3CCCCC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)C(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C21H24N4O2S/c26-19-13-24(12-17(19)23-9-5-2-6-10-23)20(27)18-14-28-21-22-16(11-25(18)21)15-7-3-1-4-8-15/h1,3-4,7-8,11,14,17,19,26H,2,5-6,9-10,12-13H2/t17-,19-/m0/s1
• InChIKey: RQQDAIOCJNKKAM-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28105927
• LogD (pH = 7.4): 1.4825813
• Log P: 2.1712377
• 摩尔折射率: 120.8507 cm^3
• 极化性: 43.02513 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.02
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3