N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{4-[(E)-2-phenylethenyl]piperazin-1-yl}tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 211274
• 分子式: C33H37N3O5
• 平均质量: 555.66398
• 单一同位素质量: 555.2733213
• SMILES: c12c(cc(=O)c(cc2)N2CCN(/C=C/c3ccccc3)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)/C=C/c2ccccc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C33H37N3O5/c1-22(37)34-27-12-10-24-20-30(39-2)32(40-3)33(41-4)31(24)25-11-13-28(29(38)21-26(25)27)36-18-16-35(17-19-36)15-14-23-8-6-5-7-9-23/h5-9,11,13-15,20-21,27H,10,12,16-19H2,1-4H3,(H,34,37)/b15-14+/t27-/m0/s1
• InChIKey: BDXBVMGZWRXZNU-RTHBMQBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{4-[(E)-2-phenylethenyl]piperazin-1-yl}tricyclo[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-13-oxo-14-{4-[(E)-2-phenylethenyl]piperazin-1-yl}tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

登记号

• PubChem SID: 164267184
• PubChem CID: 16403765

理论计算性质

• Acid pKa: 15.184355
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5167756
• LogD (pH = 7.4): 3.4395618
• Log P: 3.4825416
• 摩尔折射率: 163.862 cm^3
• 极化性: 61.1699 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