2-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]acetic acid

• ChemBase编号: 211452
• 分子式: C19H25N3O6
• 平均质量: 391.4183
• 单一同位素质量: 391.17433554
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)OC
• InChI: InChI=1S/C19H25N3O6/c1-10(2)16(19(26)20-9-15(23)24)21-18(25)12-8-11-13(27-4)6-7-14(28-5)17(11)22(12)3/h6-8,10,16H,9H2,1-5H3,(H,20,26)(H,21,25)(H,23,24)/t16-/m0/s1
• InChIKey: JIEPPKSEBCEOOX-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267362
• PubChem CID: 7069934

理论计算性质

• Acid pKa: 3.8292391
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8703493
• LogD (pH = 7.4): -2.4450948
• Log P: 0.8036184
• 摩尔折射率: 101.1978 cm^3
• 极化性: 39.841553 Å^3
• 极化表面积: 118.89 Å^2
• 可自由旋转的化学键: 8
• 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