(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-4-methylpentanoic acid

• ChemBase编号: 211719
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)O)CC(C)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)O)CC(C)C)OC
• InChI: InChI=1S/C18H24N2O5/c1-10(2)8-12(18(22)23)19-17(21)13-9-11-14(24-4)6-7-15(25-5)16(11)20(13)3/h6-7,9-10,12H,8H2,1-5H3,(H,19,21)(H,22,23)/t12-/m0/s1
• InChIKey: LMSZZRYBDDPYGO-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267629
• PubChem CID: 7069966

理论计算性质

• Acid pKa: 3.5566986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3384036
• LogD (pH = 7.4): -1.0821514
• Log P: 2.2755165
• 摩尔折射率: 93.0723 cm^3
• 极化性: 36.7501 Å^3
• 极化表面积: 89.79 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

• 分类: Derivatives & analogs of Natural Compounds