(1R,9S)-11-[2-(3,4,5-trimethoxyphenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 185884
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: n12c([C@@H]3CN(C(=O)Cc4cc(c(c(c4)OC)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H26N2O5/c1-27-18-8-14(9-19(28-2)22(18)29-3)10-21(26)23-11-15-7-16(13-23)17-5-4-6-20(25)24(17)12-15/h4-6,8-9,15-16H,7,10-13H2,1-3H3
• InChIKey: OWKMZVUFRNDJQB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241794
• PubChem CID: 1797999

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6914145
• LogD (pH = 7.4): 0.6914147
• Log P: 0.6914147
• 摩尔折射率: 110.6057 cm^3
• 极化性: 41.59781 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 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