(1R,5S)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 640580
• 分子式: C18H17FN4OS
• 平均质量: 356.4171832
• 单一同位素质量: 356.1107104
• SMILES: n12c(C(=O)N3C[C@@H]4N[C@H](C3)CC4)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C18H17FN4OS/c19-12-3-1-11(2-4-12)15-9-23-16(10-25-18(23)21-15)17(24)22-7-13-5-6-14(8-22)20-13/h1-4,9-10,13-14,20H,5-8H2/t13-,14+
• InChIKey: OPLQYQOUBCTRHI-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• 别名: 3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylcarbonyl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0319412
• LogD (pH = 7.4): -0.17948513
• Log P: 2.1764252
• 摩尔折射率: 104.8791 cm^3
• 极化性: 36.55184 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 2.09
• LOG S: -3.58
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 2