3-{carboxy[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1-methyl-1H-indole-5-carboxylic acid

• ChemBase编号: 223666
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: c1(c2c(n(c1)C)ccc(c2)C(=O)O)C(N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(cn2C)C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O
• InChI: InChI=1S/C23H23N3O5/c1-24-12-17(16-8-14(22(28)29)5-6-19(16)24)21(23(30)31)25-9-13-7-15(11-25)18-3-2-4-20(27)26(18)10-13/h2-6,8,12-13,15,21H,7,9-11H2,1H3,(H,28,29)(H,30,31)
• InChIKey: ZEBJXHVQVIIQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{carboxy[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1-methyl-1H-indole-5-carboxylic acid
• IUPAC传统名: 3-{carboxy[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1-methylindole-5-carboxylic acid

登记号

• PubChem SID: 164279576
• PubChem CID: 49652400

理论计算性质

• Acid pKa: 1.2784032
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0028732
• LogD (pH = 7.4): -4.526816
• Log P: -1.3126589
• 摩尔折射率: 115.9049 cm^3
• 极化性: 44.14471 Å^3
• 极化表面积: 103.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (3:1)
• 分类: Derivatives & analogs of Natural Compounds