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

• ChemBase编号: 399016
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(n2c(nc(c2)c2c(OC)cccc2)sc1)C(=O)N1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H19N3O2S/c1-24-17-5-3-2-4-14(17)15-10-22-16(11-25-19(22)20-15)18(23)21-9-12-6-7-13(21)8-12/h2-5,10-13H,6-9H2,1H3/t12-,13-/m0/s1
• InChIKey: DHIRIKRGASIHPP-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[6-(2-methoxyphenyl)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-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6869333
• LogD (pH = 7.4): 2.6882057
• Log P: 2.688222
• 摩尔折射率: 108.0413 cm^3
• 极化性: 37.87656 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.17
• LOG S: -3.63
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2