(1S,4S)-2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 710538
• 分子式: C18H16FN3OS
• 平均质量: 341.4025432
• 单一同位素质量: 341.09981137
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)F)sc1)C(=O)N1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H16FN3OS/c19-13-4-2-12(3-5-13)15-9-22-16(10-24-18(22)20-15)17(23)21-8-11-1-6-14(21)7-11/h2-5,9-11,14H,1,6-8H2/t11-,14-/m0/s1
• InChIKey: PEQVKEKRTHYFDY-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: 3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-6-(4-fluorophenyl)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): 2.9869916
• LogD (pH = 7.4): 2.9885747
• Log P: 2.988595
• 摩尔折射率: 101.7945 cm^3
• 极化性: 35.022644 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: 2.86
• LOG S: -4.13
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2