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

• ChemBase编号: 181537
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)[C@@H]1[C@@H](C(=O)OC)CC=CC1
• Canonical SMILES: COC(=O)[C@H]1CC=CC[C@@H]1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N2O3/c1-24-19(23)16-8-3-2-7-15(16)18(22)20-11-10-13-12-21-17-9-5-4-6-14(13)17/h2-6,9,12,15-16,21H,7-8,10-11H2,1H3,(H,20,22)/t15-,16-/m0/s1
• InChIKey: RVGQHNILLRMSQE-HOTGVXAUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237447
• PubChem CID: 11872109

理论计算性质

• Acid pKa: 15.6615505
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4255028
• LogD (pH = 7.4): 2.4255033
• Log P: 2.4255033
• 摩尔折射率: 93.1445 cm^3
• 极化性: 36.790264 Å^3
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 6
• 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