(1S,9R)-11-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 212256
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23N3O3/c1-13-17-9-16(28-2)6-7-18(17)23-21(13)22(27)24-10-14-8-15(12-24)19-4-3-5-20(26)25(19)11-14/h3-7,9,14-15,23H,8,10-12H2,1-2H3
• InChIKey: LPUQYEMWSNNJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164268166
• PubChem CID: 7094800

理论计算性质

• Acid pKa: 13.792315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5587739
• LogD (pH = 7.4): 1.5587761
• Log P: 1.5587764
• 摩尔折射率: 109.6331 cm^3
• 极化性: 41.446064 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2
• 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