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

• ChemBase编号: 199224
• 分子式: C27H34N2O5
• 平均质量: 466.56926
• 单一同位素质量: 466.2467722
• SMILES: c12c(cc(=O)c(cc2)N2CCC(CC2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCC(CC2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C27H34N2O5/c1-16-10-12-29(13-11-16)22-9-7-19-20(15-23(22)31)21(28-17(2)30)8-6-18-14-24(32-3)26(33-4)27(34-5)25(18)19/h7,9,14-16,21H,6,8,10-13H2,1-5H3,(H,28,30)/t21-/m0/s1
• InChIKey: RFLWTFICDUSZFP-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-14-(4-methylpiperidin-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-methylpiperidin-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: 164255134
• PubChem CID: 16399362

理论计算性质

• Acid pKa: 15.190666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.579075
• LogD (pH = 7.4): 2.6637993
• Log P: 2.6649938
• 摩尔折射率: 135.0418 cm^3
• 极化性: 50.612953 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds