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

• ChemBase编号: 185558
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: c12c(cc(=O)c(cc2)N2CCCCC2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)N1CCCCC1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C25H32N2O4/c1-26-19-10-8-16-14-22(29-2)24(30-3)25(31-4)23(16)17-9-11-20(21(28)15-18(17)19)27-12-6-5-7-13-27/h9,11,14-15,19,26H,5-8,10,12-13H2,1-4H3/t19-/m0/s1
• InChIKey: DAIVFUIGNDSXRM-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241468
• PubChem CID: 7077102

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26549083
• LogD (pH = 7.4): 0.73912406
• Log P: 2.9917085
• 摩尔折射率: 125.824 cm^3
• 极化性: 47.166595 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.07638

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds