N-[(10S)-14-{[2-(4-fluorophenyl)ethyl]amino}-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: 182391
• 分子式: C29H31FN2O5
• 平均质量: 506.5652432
• 单一同位素质量: 506.22170032
• SMILES: c12c(cc(=O)c(cc2)NCCc2ccc(F)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCc2ccc(cc2)F)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H31FN2O5/c1-17(33)32-23-11-7-19-15-26(35-2)28(36-3)29(37-4)27(19)21-10-12-24(25(34)16-22(21)23)31-14-13-18-5-8-20(30)9-6-18/h5-6,8-10,12,15-16,23H,7,11,13-14H2,1-4H3,(H,31,34)(H,32,33)/t23-/m0/s1
• InChIKey: PKFJDXGIFDZMML-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-{[2-(4-fluorophenyl)ethyl]amino}-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-{[2-(4-fluorophenyl)ethyl]amino}-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: 164238301
• PubChem CID: 6568782

理论计算性质

• Acid pKa: 15.122122
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2883801
• LogD (pH = 7.4): 3.3002436
• Log P: 3.300397
• 摩尔折射率: 142.6405 cm^3
• 极化性: 53.159466 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds