N-[(10S)-14-(4-benzylpiperazin-1-yl)-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: 209865
• 分子式: C32H37N3O5
• 平均质量: 543.65328
• 单一同位素质量: 543.2733213
• SMILES: c12c(cc(=O)c(cc2)N2CCN(Cc3ccccc3)CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCN(CC2)Cc2ccccc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C32H37N3O5/c1-21(36)33-26-12-10-23-18-29(38-2)31(39-3)32(40-4)30(23)24-11-13-27(28(37)19-25(24)26)35-16-14-34(15-17-35)20-22-8-6-5-7-9-22/h5-9,11,13,18-19,26H,10,12,14-17,20H2,1-4H3,(H,33,36)/t26-/m0/s1
• InChIKey: VWFCOPDGPMAMRW-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-(4-benzylpiperazin-1-yl)-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-(4-benzylpiperazin-1-yl)-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: 164265775
• PubChem CID: 6352954

理论计算性质

• Acid pKa: 15.162703
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3028978
• LogD (pH = 7.4): 2.846312
• Log P: 3.0992012
• 摩尔折射率: 159.0139 cm^3
• 极化性: 59.88555 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds