(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[2-(thiophen-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 723137
• 分子式: C24H22N2O3S
• 平均质量: 418.50808
• 单一同位素质量: 418.13511357
• SMILES: N1(C(=O)[C@H]2N(C(=O)Cc3cscc3)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)Cc1cscc1)c1ccccc1
• InChI: InChI=1S/C24H22N2O3S/c1-29-22-8-7-18(17-5-3-2-4-6-17)12-20(22)26-19-13-21(24(26)28)25(14-19)23(27)11-16-9-10-30-15-16/h2-10,12,15,19,21H,11,13-14H2,1H3/t19-,21-/m0/s1
• InChIKey: PYRQIZHBMMGWGJ-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118383
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.286384
• LogD (pH = 7.4): 3.286384
• Log P: 3.286384
• 摩尔折射率: 115.5071 cm^3
• 极化性: 45.864853 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4