N-[(10S)-14-(2,6-dimethylmorpholin-4-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: 208800
• 分子式: C27H34N2O6
• 平均质量: 482.56866
• 单一同位素质量: 482.24168682
• SMILES: c12c(cc(=O)c(N3CC(OC(C3)C)C)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CC(C)OC(C2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C27H34N2O6/c1-15-13-29(14-16(2)35-15)22-10-8-19-20(12-23(22)31)21(28-17(3)30)9-7-18-11-24(32-4)26(33-5)27(34-6)25(18)19/h8,10-12,15-16,21H,7,9,13-14H2,1-6H3,(H,28,30)/t15?,16?,21-/m0/s1
• InChIKey: WTMHRKQOXGBBNU-BUNACBEFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-(2,6-dimethylmorpholin-4-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-(2,6-dimethylmorpholin-4-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: 164264710
• PubChem CID: 16402435

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.140295
• LogD (pH = 7.4): 2.1422334
• Log P: 2.1422582
• 摩尔折射率: 136.2633 cm^3
• 极化性: 51.31909 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.227723

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds