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

• ChemBase编号: 504145
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1C)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H19N3OS/c1-12-4-2-3-5-15(12)16-10-22-17(11-24-19(22)20-16)18(23)21-9-13-6-7-14(21)8-13/h2-5,10-11,13-14H,6-9H2,1H3/t13-,14-/m0/s1
• InChIKey: ZPCNWNYGEGUPCN-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[6-(2-methylphenyl)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-methylphenyl)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): 3.3577428
• LogD (pH = 7.4): 3.3592947
• Log P: 3.3593144
• 摩尔折射率: 106.6193 cm^3
• 极化性: 37.11727 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: 2.92
• LOG S: -4.15
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2