(1S,4S)-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 345351
• 分子式: C24H20N4O3S
• 平均质量: 444.5056
• 单一同位素质量: 444.12561152
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1cn2c(n1)scc2)c1ccccc1
• InChI: InChI=1S/C24H20N4O3S/c1-31-21-8-7-16(15-5-3-2-4-6-15)11-19(21)28-17-12-20(23(28)30)27(13-17)22(29)18-14-26-9-10-32-24(26)25-18/h2-11,14,17,20H,12-13H2,1H3/t17-,20-/m0/s1
• InChIKey: DWVCNDPOYAGQQO-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105573
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7316008
• LogD (pH = 7.4): 2.7316315
• Log P: 2.731632
• 摩尔折射率: 131.4323 cm^3
• 极化性: 46.815685 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.44
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3