N-[(10S)-14-(cyclopropylamino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 201530
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c12c(cc(=O)c(cc2)NC2CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC2CC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C24H28N2O5/c1-13(27)25-18-9-5-14-11-21(29-2)23(30-3)24(31-4)22(14)16-8-10-19(26-15-6-7-15)20(28)12-17(16)18/h8,10-12,15,18H,5-7,9H2,1-4H3,(H,25,27)(H,26,28)/t18-/m0/s1
• InChIKey: ZZFMVNGGSHNZEX-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-(cyclopropylamino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC传统名: N-[(10S)-14-(cyclopropylamino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

登记号

• PubChem SID: 164257440
• PubChem CID: 6569838

理论计算性质

• Acid pKa: 15.164807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.605331
• LogD (pH = 7.4): 1.6100645
• Log P: 1.6101252
• 摩尔折射率: 120.2677 cm^3
• 极化性: 45.09661 Å^3
• 极化表面积: 85.89 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

• 分类: Derivatives & analogs of Natural Compounds