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

• ChemBase编号: 186121
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c12c(cc(=O)c(cc2)N2CCN(CC2)C)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)N1CCN(CC1)C)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C25H33N3O4/c1-26-19-8-6-16-14-22(30-3)24(31-4)25(32-5)23(16)17-7-9-20(21(29)15-18(17)19)28-12-10-27(2)11-13-28/h7,9,14-15,19,26H,6,8,10-13H2,1-5H3/t19-/m0/s1
• InChIKey: CQTWPVPJEWYXKP-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (10S)-3,4,5-trimethoxy-10-(methylamino)-14-(4-methylpiperazin-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-(4-methylpiperazin-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: 164242031
• PubChem CID: 6351179

理论计算性质

• Acid pKa: 17.0762
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7182808
• LogD (pH = 7.4): -0.40915605
• Log P: 1.988462
• 摩尔折射率: 129.7321 cm^3
• 极化性: 48.693707 Å^3
• 极化表面积: 63.27 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