3-(3-{carboxy[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-5-methoxy-1H-indol-1-yl)propanoic acid

• ChemBase编号: 222963
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: c1(c2c(n(c1)CCC(=O)O)ccc(c2)OC)C(N1C[C@H](C[C@H](C1)C)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cn2CCC(=O)O)C(C(=O)O)N1C[C@H](C)C[C@@H](C1)C
• InChI: InChI=1S/C21H28N2O5/c1-13-8-14(2)11-23(10-13)20(21(26)27)17-12-22(7-6-19(24)25)18-5-4-15(28-3)9-16(17)18/h4-5,9,12-14,20H,6-8,10-11H2,1-3H3,(H,24,25)(H,26,27)/t13-,14+,20?
• InChIKey: CVZYCCJMVMSEJF-RAKKMVLPSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{carboxy[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-5-methoxy-1H-indol-1-yl)propanoic acid
• IUPAC传统名: 3-(3-{carboxy[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-5-methoxyindol-1-yl)propanoic acid

登记号

• PubChem SID: 164278873
• PubChem CID: 45490606

理论计算性质

• Acid pKa: 1.4930383
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1252588
• LogD (pH = 7.4): -2.7947042
• Log P: 0.28711924
• 摩尔折射率: 104.7462 cm^3
• 极化性: 41.96219 Å^3
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds