(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,3-thiazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 636785
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1nccs1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1nccs1)c1ccccc1
• InChI: InChI=1S/C22H21N3O2S/c1-27-20-8-7-16(15-5-3-2-4-6-15)11-18(20)25-17-12-19(22(25)26)24(13-17)14-21-23-9-10-28-21/h2-11,17,19H,12-14H2,1H3/t17-,19-/m0/s1
• InChIKey: YJBRAEABFJMRRX-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,3-thiazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,3-thiazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-methoxy-3-biphenylyl)-5-(1,3-thiazol-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.34211
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8230267
• LogD (pH = 7.4): 2.9000642
• Log P: 2.9011405
• 摩尔折射率: 108.5562 cm^3
• 极化性: 43.471874 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.72
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5