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

• ChemBase编号: 223989
• 分子式: C29H27N3O5
• 平均质量: 497.54178
• 单一同位素质量: 497.19507098
• SMILES: c1(c2c(n(c1)Cc1ccccc1)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(cn2Cc1ccccc1)C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O
• InChI: InChI=1S/C29H27N3O5/c33-26-8-4-7-24-21-11-19(15-32(24)26)14-31(16-21)27(29(36)37)23-17-30(13-18-5-2-1-3-6-18)25-10-9-20(28(34)35)12-22(23)25/h1-10,12,17,19,21,27H,11,13-16H2,(H,34,35)(H,36,37)
• InChIKey: ZICYIJHPNSQZML-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279899
• PubChem CID: 49652647

理论计算性质

• Acid pKa: 1.3323246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2748095
• LogD (pH = 7.4): -2.800826
• Log P: 0.4117078
• 摩尔折射率: 140.5175 cm^3
• 极化性: 53.72386 Å^3
• 极化表面积: 103.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (4:1)
• 分类: Derivatives & analogs of Natural Compounds