N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{4,6,6-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl}tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 182095
• 分子式: C30H38N2O5
• 平均质量: 506.63312
• 单一同位素质量: 506.27807233
• SMILES: N1(c2c(=O)cc3c(c4c(c(c(cc4CC[C@@H]3NC(=O)C)OC)OC)OC)cc2)C2C(CC(C1)(C2)C)(C)C
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)N1CC2(CC1C(C2)(C)C)C)NC(=O)C
• InChI: InChI=1S/C30H38N2O5/c1-17(33)31-21-10-8-18-12-24(35-5)27(36-6)28(37-7)26(18)19-9-11-22(23(34)13-20(19)21)32-16-30(4)14-25(32)29(2,3)15-30/h9,11-13,21,25H,8,10,14-16H2,1-7H3,(H,31,33)/t21-,25?,30?/m0/s1
• InChIKey: KSCKJULIHSJOIU-HNSIXEDNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{4,6,6-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl}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-{4,6,6-trimethyl-2-azabicyclo[2.2.1]heptan-2-yl}tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

登记号

• PubChem SID: 164238005
• PubChem CID: 16395353

理论计算性质

• Acid pKa: 15.334299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8348556
• LogD (pH = 7.4): 3.4333882
• Log P: 3.4501562
• 摩尔折射率: 146.1712 cm^3
• 极化性: 55.406837 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: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds