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

• ChemBase编号: 848749
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: [C@@]12(CN(C(=O)C3CCOCC3)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)C1CCOCC1
• InChI: InChI=1S/C19H23NO5/c21-17(13-5-7-24-8-6-13)20-10-15-11-25-16-4-2-1-3-14(16)9-19(15,12-20)18(22)23/h1-4,13,15H,5-12H2,(H,22,23)/t15-,19+/m0/s1
• InChIKey: HKQYJUFLPUZZAS-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(oxane-4-carbonyl)-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-(oxane-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(tetrahydro-2H-pyran-4-ylcarbonyl)-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: 4.1155944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31123352
• LogD (pH = 7.4): -2.0014262
• Log P: 1.0876627
• 摩尔折射率: 90.3373 cm^3
• 极化性: 35.220512 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.27
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 2