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

• ChemBase编号: 655376
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: [C@@]12(CN(C(=O)c3cc(ncc3)CC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-2-17-9-14(7-8-22-17)19(24)23-11-16-12-27-18-6-4-3-5-15(18)10-21(16,13-23)20(25)26/h3-9,16H,2,10-13H2,1H3,(H,25,26)/t16-,21+/m0/s1
• InChIKey: JKBIKDZFMINNNT-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-ethylpyridine-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-(2-ethylpyridine-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-(2-ethylisonicotinoyl)-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: 3.4943416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3602516
• LogD (pH = 7.4): -1.1560609
• Log P: 1.4495395
• 摩尔折射率: 99.3186 cm^3
• 极化性: 38.105675 Å^3
• 极化表面积: 79.73 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: 2.09
• LOG S: -3.66
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3