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

• ChemBase编号: 185031
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: c12c(cc(=O)c(cc2)N2CCCCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCCCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C26H32N2O5/c1-16(29)27-20-10-8-17-14-23(31-2)25(32-3)26(33-4)24(17)18-9-11-21(22(30)15-19(18)20)28-12-6-5-7-13-28/h9,11,14-15,20H,5-8,10,12-13H2,1-4H3,(H,27,29)/t20-/m0/s1
• InChIKey: WXVFMHNWBFGZHR-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240941
• PubChem CID: 10789811

理论计算性质

• Acid pKa: 15.250934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.31911
• LogD (pH = 7.4): 2.3771818
• Log P: 2.3779747
• 摩尔折射率: 130.4932 cm^3
• 极化性: 48.77363 Å^3
• 极化表面积: 77.1 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: Rare Derivatives of Natural Compounds