(3S,7S)-5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 749494
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: [C@@]12(CN(C(=O)CCc3c(onc3C)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)CCc1c(C)noc1C
• InChI: InChI=1S/C21H24N2O5/c1-13-17(14(2)28-22-13)7-8-19(24)23-10-16-11-27-18-6-4-3-5-15(18)9-21(16,12-23)20(25)26/h3-6,16H,7-12H2,1-2H3,(H,25,26)/t16-,21+/m0/s1
• InChIKey: URPPNQGNMHJEGC-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-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-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-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: 4.159936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28238702
• LogD (pH = 7.4): -1.4205856
• Log P: 1.6410424
• 摩尔折射率: 102.0927 cm^3
• 极化性: 38.846874 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.27
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4