{2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}urea

• ChemBase编号: 620095
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)CNC(=O)N)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)CNC(=O)N)c1ccccc1
• InChI: InChI=1S/C21H22N4O4/c1-29-18-8-7-14(13-5-3-2-4-6-13)9-16(18)25-15-10-17(20(25)27)24(12-15)19(26)11-23-21(22)28/h2-9,15,17H,10-12H2,1H3,(H3,22,23,28)/t15-,17-/m0/s1
• InChIKey: JYMFKULVXPQAFD-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethylurea
• 别名: N-{2-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.336067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2327736
• LogD (pH = 7.4): 0.23277357
• Log P: 0.23277362
• 摩尔折射率: 105.1596 cm^3
• 极化性: 41.817173 Å^3

Provided by Chembridge

• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.99