methyl (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate

• ChemBase编号: 186674
• 分子式: C17H17NO3
• 平均质量: 283.32178
• 单一同位素质量: 283.12084341
• SMILES: c1(C(=O)[C@H]2[C@@H](C(=O)OC)CC=CC2)c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)[C@H]1CC=CC[C@H]1C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17NO3/c1-21-17(20)13-8-3-2-7-12(13)16(19)14-10-18-15-9-5-4-6-11(14)15/h2-6,9-10,12-13,18H,7-8H2,1H3/t12-,13+/m1/s1
• InChIKey: JLQPDVREPCZMEG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate
• IUPAC传统名: methyl (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate

登记号

• PubChem SID: 164242584
• PubChem CID: 11859764

理论计算性质

• Acid pKa: 13.282185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7498744
• LogD (pH = 7.4): 2.7498739
• Log P: 2.7498744
• 摩尔折射率: 80.8751 cm^3
• 极化性: 31.963089 Å^3
• 极化表面积: 59.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds