(1S,5R)-6-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 394417
• 分子式: C22H24FN3OS
• 平均质量: 397.5088632
• 单一同位素质量: 397.16241162
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C22H24FN3OS/c1-21(2)8-16-9-22(3,12-21)13-26(16)19(27)18-11-28-20-24-17(10-25(18)20)14-5-4-6-15(23)7-14/h4-7,10-11,16H,8-9,12-13H2,1-3H3/t16-,22-/m1/s1
• InChIKey: KGXRVKCPEMFRCE-OPAMFIHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: 6-(3-fluorophenyl)-3-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.396677
• LogD (pH = 7.4): 4.398211
• Log P: 4.398231
• 摩尔折射率: 119.8173 cm^3
• 极化性: 42.376614 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.97
• LOG S: -6.44
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2