(3S,4S)-1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 439640
• 分子式: C20H21FN4O2S
• 平均质量: 400.4697432
• 单一同位素质量: 400.13692515
• SMILES: n12c(C(=O)N3C[C@@H]([C@H](C3)O)N3CCCC3)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C20H21FN4O2S/c21-14-6-2-1-5-13(14)15-9-25-17(12-28-20(25)22-15)19(27)24-10-16(18(26)11-24)23-7-3-4-8-23/h1-2,5-6,9,12,16,18,26H,3-4,7-8,10-11H2/t16-,18-/m0/s1
• InChIKey: CZNQDMAXTRDYOH-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.16509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6932365
• LogD (pH = 7.4): 1.079972
• Log P: 1.869371
• 摩尔折射率: 116.4661 cm^3
• 极化性: 40.87663 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.01
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3