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

• ChemBase编号: 209635
• 分子式: C27H36N2O5
• 平均质量: 468.58514
• 单一同位素质量: 468.26242226
• SMILES: c12c(cc(=O)c(cc2)N(CCC)CCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCN(c1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)CCC
• InChI: InChI=1S/C27H36N2O5/c1-7-13-29(14-8-2)22-12-10-19-20(16-23(22)31)21(28-17(3)30)11-9-18-15-24(32-4)26(33-5)27(34-6)25(18)19/h10,12,15-16,21H,7-9,11,13-14H2,1-6H3,(H,28,30)/t21-/m0/s1
• InChIKey: NALRTKCAIOFAPU-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-(dipropylamino)-3,4,5-trimethoxy-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)-14-(dipropylamino)-3,4,5-trimethoxy-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: 164265545
• PubChem CID: 16402876

理论计算性质

• Acid pKa: 15.356703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.710758
• LogD (pH = 7.4): 3.271408
• Log P: 3.2862692
• 摩尔折射率: 136.8964 cm^3
• 极化性: 51.33882 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds