sodium (1R,6S)-6-{[2-(1H-indol-3-yl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylate

• ChemBase编号: 186856
• 分子式: C18H19N2NaO3
• 平均质量: 334.34483
• 单一同位素质量: 334.12933676
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)[C@@H]1[C@H](C(=O)[O-])CC=CC1.[Na+]
• Canonical SMILES: O=C([C@H]1CC=CC[C@H]1C(=O)[O-])NCCc1c[nH]c2c1cccc2.[Na+]
• InChI: InChI=1S/C18H20N2O3.Na/c21-17(14-6-1-2-7-15(14)18(22)23)19-10-9-12-11-20-16-8-4-3-5-13(12)16;/h1-5,8,11,14-15,20H,6-7,9-10H2,(H,19,21)(H,22,23);/q;+1/p-1/t14-,15+;/m0./s1
• InChIKey: NAFYEGZLLBJYIJ-LDXVYITESA-M

名称和登记号

名称

• IUPAC标准名: sodium (1R,6S)-6-{[2-(1H-indol-3-yl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylate
• IUPAC传统名: sodium (1R,6S)-6-{[2-(1H-indol-3-yl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylate

登记号

• PubChem SID: 164242766
• PubChem CID: 23704774

理论计算性质

• Acid pKa: 4.4661274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2086978
• LogD (pH = 7.4): -0.5565611
• Log P: 2.2796092
• 摩尔折射率: 99.2125 cm^3
• 极化性: 34.581215 Å^3
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Na+
• 分类: Derivatives & analogs of Natural Compounds