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

• ChemBase编号: 660319
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: [C@@]12(CN(C(=O)c3c(C(=O)C)cccc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C22H21NO5/c1-14(24)17-7-3-4-8-18(17)20(25)23-11-16-12-28-19-9-5-2-6-15(19)10-22(16,13-23)21(26)27/h2-9,16H,10-13H2,1H3,(H,26,27)/t16-,22+/m0/s1
• InChIKey: MEYSIULRYWKSSB-KSFYIVLOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-acetylbenzoyl)-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-acetylbenzoyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(2-acetylbenzoyl)-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: 3.816691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39239633
• LogD (pH = 7.4): -1.1761619
• Log P: 2.0784788
• 摩尔折射率: 102.6599 cm^3
• 极化性: 39.137882 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: 1.26
• LOG S: -3.04
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3