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

• ChemBase编号: 190377
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: c12c(cc(=O)c(NC(c3ccccc3)C)cc2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NC(c1ccccc1)C)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C28H32N2O4/c1-17(18-9-7-6-8-10-18)30-23-14-12-20-21(16-24(23)31)22(29-2)13-11-19-15-25(32-3)27(33-4)28(34-5)26(19)20/h6-10,12,14-17,22,29H,11,13H2,1-5H3,(H,30,31)/t17?,22-/m0/s1
• InChIKey: UKDWAHQBWMMNNT-UGNFMNBCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246287
• PubChem CID: 16397515

理论计算性质

• Acid pKa: 17.079195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7003342
• LogD (pH = 7.4): 1.6475455
• Log P: 3.8993425
• 摩尔折射率: 137.4187 cm^3
• 极化性: 51.96853 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds