1-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 211376
• 分子式: C23H31N3O6
• 平均质量: 445.50874
• 单一同位素质量: 445.22128573
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C(C)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)N1CCC(CC1)C(=O)O)C(C)C)OC
• InChI: InChI=1S/C23H31N3O6/c1-13(2)19(22(28)26-10-8-14(9-11-26)23(29)30)24-21(27)16-12-15-17(31-4)6-7-18(32-5)20(15)25(16)3/h6-7,12-14,19H,8-11H2,1-5H3,(H,24,27)(H,29,30)/t19-/m0/s1
• InChIKey: BTUQUYAQXMBWNV-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-3-methylbutanoyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164267286
• PubChem CID: 16403829

理论计算性质

• Acid pKa: 4.358779
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.45267895
• LogD (pH = 7.4): -1.297012
• Log P: 1.6224217
• 摩尔折射率: 118.3918 cm^3
• 极化性: 46.4588 Å^3
• 极化表面积: 110.1 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: Conformers
• 分类: Derivatives & analogs of Natural Compounds