(3S,7S)-5-(2-oxo-2-phenylacetyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 576280
• 分子式: C21H19NO5
• 平均质量: 365.37926
• 单一同位素质量: 365.12632271
• SMILES: [C@@]12(CN(C(=O)C(=O)c3ccccc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C21H19NO5/c23-18(14-6-2-1-3-7-14)19(24)22-11-16-12-27-17-9-5-4-8-15(17)10-21(16,13-22)20(25)26/h1-9,16H,10-13H2,(H,25,26)/t16-,21+/m0/s1
• InChIKey: MLUJJDVDQKVWSK-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-oxo-2-phenylacetyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(2-oxo-2-phenylacetyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[oxo(phenyl)acetyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.820205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6978067
• LogD (pH = 7.4): -0.87249696
• Log P: 2.38049
• 摩尔折射率: 97.1986 cm^3
• 极化性: 37.508896 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.83
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3