{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl})amine

• ChemBase编号: 426562
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: c1(nc2n(c1CNCC[C@H]1[C@H]3C=C[C@H](C3)C1)ccs2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC[C@@H]1C[C@H]3C[C@@H]1C=C3)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C23H32N4OS/c28-22(26-10-4-2-1-3-5-11-26)21-20(27-12-13-29-23(27)25-21)16-24-9-8-19-15-17-6-7-18(19)14-17/h6-7,12-13,17-19,24H,1-5,8-11,14-16H2/t17-,18+,19-/m1/s1
• InChIKey: PPRUUKUQYTWGKA-CEXWTWQISA-N

名称和登记号

名称

• IUPAC标准名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl})amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl})amine
• 别名: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5428765
• LogD (pH = 7.4): 2.13213
• Log P: 3.4796672
• 摩尔折射率: 130.7153 cm^3
• 极化性: 45.215534 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.0
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6