N-[(10S)-14-[4-(3-chlorophenyl)piperazin-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: 212491
• 分子式: C31H34ClN3O5
• 平均质量: 564.07176
• 单一同位素质量: 563.21869888
• SMILES: c12c(cc(=O)c(cc2)N2CCN(c3cc(Cl)ccc3)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)c2cccc(c2)Cl)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C31H34ClN3O5/c1-19(36)33-25-10-8-20-16-28(38-2)30(39-3)31(40-4)29(20)23-9-11-26(27(37)18-24(23)25)35-14-12-34(13-15-35)22-7-5-6-21(32)17-22/h5-7,9,11,16-18,25H,8,10,12-15H2,1-4H3,(H,33,36)/t25-/m0/s1
• InChIKey: NDJPKOGWGVGZTF-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[4-(3-chlorophenyl)piperazin-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-(3-chlorophenyl)piperazin-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: 164268401
• PubChem CID: 16404490

理论计算性质

• Acid pKa: 15.157999
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.8644285
• LogD (pH = 7.4): 3.869824
• Log P: 3.869893
• 摩尔折射率: 159.7046 cm^3
• 极化性: 59.539417 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 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