(2S)-1-{2-[(2S)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1λ5-pyrrolidin-1-ylium-2-carboxylate

• ChemBase编号: 127813
• 分子式: C14H16N2O6
• 平均质量: 308.28664
• 单一同位素质量: 308.10083624
• SMILES: O=C(O)C1=C/C(=C\C=[N+]/2\[C@H](C(=O)[O-])CCC2)/C[C@@H](C(=O)O)N1
• Canonical SMILES: OC(=O)[C@@H]1C/C(=C/C=[N+]/2\CCC[C@H]2C(=O)[O-])/C=C(N1)C(=O)O
• InChI: InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1
• InChIKey: RJIIQBYZGJSODH-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(2S)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1λ^5-pyrrolidin-1-ylium-2-carboxylate
• IUPAC传统名: indicaxanthin
• 别名: Indicaxanthin

登记号

• CAS号: 2181-75-1
• PubChem SID: 162222131
• PubChem CID: 71308222; 6096870
• Chemspider ID: 4807442
• 维基百科标题: Indicaxanthin

理论计算性质

• Acid pKa: 2.1199315
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.291596
• LogD (pH = 7.4): -9.600423
• Log P: -4.120197
• 摩尔折射率: 98.0534 cm^3
• 极化性: 28.358818 Å^3
• 极化表面积: 129.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true