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

• ChemBase编号: 184094
• 分子式: C29H29F3N2O5
• 平均质量: 542.5461696
• 单一同位素质量: 542.2028567
• SMILES: c12c(cc(=O)c(cc2)NCc2c(C(F)(F)F)cccc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)NCc1ccccc1C(F)(F)F)NC(=O)C
• InChI: InChI=1S/C29H29F3N2O5/c1-16(35)34-22-11-9-17-13-25(37-2)27(38-3)28(39-4)26(17)19-10-12-23(24(36)14-20(19)22)33-15-18-7-5-6-8-21(18)29(30,31)32/h5-8,10,12-14,22H,9,11,15H2,1-4H3,(H,33,36)(H,34,35)/t22-/m0/s1
• InChIKey: ZCPMHTQVNPXBSW-QFIPXVFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240004
• PubChem CID: 6572565

理论计算性质

• Acid pKa: 14.996047
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7455027
• LogD (pH = 7.4): 3.7468648
• Log P: 3.7468822
• 摩尔折射率: 143.6428 cm^3
• 极化性: 52.75998 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