(3S,7S)-5-[4-(hydroxymethyl)benzoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 455959
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: [C@@]12(CN(C(=O)c3ccc(cc3)CO)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C21H21NO5/c23-11-14-5-7-15(8-6-14)19(24)22-10-17-12-27-18-4-2-1-3-16(18)9-21(17,13-22)20(25)26/h1-8,17,23H,9-13H2,(H,25,26)/t17-,21+/m0/s1
• InChIKey: AEESSRPSDUKGKZ-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[4-(hydroxymethyl)benzoyl]-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-[4-(hydroxymethyl)benzoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[4-(hydroxymethyl)benzoyl]-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: 3.8600314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10923259
• LogD (pH = 7.4): -1.4803041
• Log P: 1.7534816
• 摩尔折射率: 99.073 cm^3
• 极化性: 37.85806 Å^3
• 极化表面积: 87.07 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: 2
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3