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

• ChemBase编号: 190523
• 分子式: C32H37N3O6
• 平均质量: 559.65268
• 单一同位素质量: 559.26823592
• SMILES: c12c(cc(=O)c(cc2)N2CCN(c3c(OC)cccc3)CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C32H37N3O6/c1-20(36)33-24-12-10-21-18-29(39-3)31(40-4)32(41-5)30(21)22-11-13-25(27(37)19-23(22)24)34-14-16-35(17-15-34)26-8-6-7-9-28(26)38-2/h6-9,11,13,18-19,24H,10,12,14-17H2,1-5H3,(H,33,36)/t24-/m0/s1
• InChIKey: XLNQYEHBMGCAKV-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-14-[4-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-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: 164246433
• PubChem CID: 6567734

理论计算性质

• Acid pKa: 15.145912
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.104268
• LogD (pH = 7.4): 3.1081276
• Log P: 3.1081772
• 摩尔折射率: 161.363 cm^3
• 极化性: 60.186756 Å^3
• 极化表面积: 89.57 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

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