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

• ChemBase编号: 587940
• 分子式: C18H16ClN3OS
• 平均质量: 357.85714
• 单一同位素质量: 357.07026083
• SMILES: c1(n2c(nc(c2)c2c(Cl)cccc2)sc1)C(=O)N1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1Cl)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H16ClN3OS/c19-14-4-2-1-3-13(14)15-9-22-16(10-24-18(22)20-15)17(23)21-8-11-5-6-12(21)7-11/h1-4,9-12H,5-8H2/t11-,12-/m0/s1
• InChIKey: KHPDUFDAJVCLHW-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[6-(2-chlorophenyl)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-chlorophenyl)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): 3.4485455
• LogD (pH = 7.4): 3.4499202
• Log P: 3.4499378
• 摩尔折射率: 106.3829 cm^3
• 极化性: 37.239647 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: 3.18
• LOG S: -4.53
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2