(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 444991
• 分子式: C25H24N4O2S
• 平均质量: 444.54866
• 单一同位素质量: 444.16199703
• SMILES: N1(C(=O)[C@H]2N(Cc3n4c(nc3C)scc4)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1c(C)nc2n1ccs2)c1ccccc1
• InChI: InChI=1S/C25H24N4O2S/c1-16-22(28-10-11-32-25(28)26-16)15-27-14-19-13-21(27)24(30)29(19)20-12-18(8-9-23(20)31-2)17-6-4-3-5-7-17/h3-12,19,21H,13-15H2,1-2H3/t19-,21-/m0/s1
• InChIKey: AFUWYEDUSXNFBI-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-methoxy-3-biphenylyl)-5-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.343235
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.747264
• LogD (pH = 7.4): 3.0353405
• Log P: 3.0405574
• 摩尔折射率: 135.9442 cm^3
• 极化性: 49.10016 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.09
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4