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

• ChemBase编号: 428042
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: [C@@]12(CN(C(=O)c3c(oc(c3)C)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H21NO5/c1-12-7-16(13(2)26-12)18(22)21-9-15-10-25-17-6-4-3-5-14(17)8-20(15,11-21)19(23)24/h3-7,15H,8-11H2,1-2H3,(H,23,24)/t15-,20+/m0/s1
• InChIKey: ZEEVVMKSDLKJRF-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2,5-dimethylfuran-3-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-(2,5-dimethylfuran-3-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-(2,5-dimethyl-3-furoyl)-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: 4.360293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8918634
• LogD (pH = 7.4): -0.85809153
• Log P: 2.0601995
• 摩尔折射率: 95.0699 cm^3
• 极化性: 35.832294 Å^3
• 极化表面积: 79.98 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: 3.09
• LOG S: -4.43
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 2