(1S,4S)-2-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 356287
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H17N3OS/c22-17(20-9-12-6-7-14(20)8-12)16-11-23-18-19-15(10-21(16)18)13-4-2-1-3-5-13/h1-5,10-12,14H,6-9H2/t12-,14-/m0/s1
• InChIKey: FUQHZICLXOUGEH-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{6-phenylimidazo[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-phenylimidazo[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): 2.844299
• LogD (pH = 7.4): 2.845873
• Log P: 2.8458931
• 摩尔折射率: 101.5781 cm^3
• 极化性: 35.352837 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: 2.72
• LOG S: -3.88
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2