N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase编号: 181721
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCCc4cc(c(cc4)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H31N3O5/c1-32-21-7-6-17(13-22(21)33-2)10-11-26-23(29)8-9-24(30)27-14-18-12-19(16-27)20-4-3-5-25(31)28(20)15-18/h3-7,13,18-19H,8-12,14-16H2,1-2H3,(H,26,29)/t18-,19+/m1/s1
• InChIKey: YLPJBIIAJUXMIW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide; N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide; N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

登记号

• PubChem SID: 164237631
• PubChem CID: 16395265

理论计算性质

• Acid pKa: 15.530968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2694751
• LogD (pH = 7.4): 0.26947662
• Log P: 0.26947665
• 摩尔折射率: 126.4004 cm^3
• 极化性: 47.654934 Å^3
• 极化表面积: 88.18 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