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

• ChemBase编号: 185330
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c12c(cc(=O)c(cc2)N2CCN(CC2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCN(CC2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C26H33N3O5/c1-16(30)27-20-8-6-17-14-23(32-3)25(33-4)26(34-5)24(17)18-7-9-21(22(31)15-19(18)20)29-12-10-28(2)11-13-29/h7,9,14-15,20H,6,8,10-13H2,1-5H3,(H,27,30)/t20-/m0/s1
• InChIKey: BMMFLWAFXDUKNO-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-14-(4-methylpiperazin-1-yl)-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)-3,4,5-trimethoxy-14-(4-methylpiperazin-1-yl)-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: 164241240
• PubChem CID: 6353374

理论计算性质

• Acid pKa: 15.162703
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.13572578
• LogD (pH = 7.4): 1.2288742
• Log P: 1.3747282
• 摩尔折射率: 134.4013 cm^3
• 极化性: 50.30207 Å^3
• 极化表面积: 80.34 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