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

• ChemBase编号: 600456
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cocc1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cocc1)c1ccccc1
• InChI: InChI=1S/C23H22N2O3/c1-27-22-8-7-18(17-5-3-2-4-6-17)11-20(22)25-19-12-21(23(25)26)24(14-19)13-16-9-10-28-15-16/h2-11,15,19,21H,12-14H2,1H3/t19-,21-/m0/s1
• InChIKey: RMUWWWSVIPQXFC-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.344662
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8063548
• LogD (pH = 7.4): 3.2976353
• Log P: 3.3094268
• 摩尔折射率: 106.5342 cm^3
• 极化性: 42.570435 Å^3
• 极化表面积: 45.92 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: 4.81
• LOG S: -2.72
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4