(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 761331
• 分子式: C20H19ClN4O2S
• 平均质量: 414.90846
• 单一同位素质量: 414.09172455
• SMILES: N1(C(=O)[C@H]2N(Cc3n(c4nccs4)ccc3)C[C@@H]1C2)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cccn1c1nccs1)Cl
• InChI: InChI=1S/C20H19ClN4O2S/c1-27-18-5-4-13(21)9-16(18)25-15-10-17(19(25)26)23(12-15)11-14-3-2-7-24(14)20-22-6-8-28-20/h2-9,15,17H,10-12H2,1H3/t15-,17-/m0/s1
• InChIKey: KSWRCPLVBBTVJY-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.341364
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.013318
• LogD (pH = 7.4): 3.3441913
• Log P: 3.350563
• 摩尔折射率: 118.001 cm^3
• 极化性: 41.74497 Å^3
• 极化表面积: 50.6 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: 4.13
• LOG S: -2.92
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4