N-[(10S)-14-{[2-(dimethylamino)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: 185117
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: c12c(cc(=O)c(cc2)NCCN(C)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCN(C)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C25H33N3O5/c1-15(29)27-19-9-7-16-13-22(31-4)24(32-5)25(33-6)23(16)17-8-10-20(21(30)14-18(17)19)26-11-12-28(2)3/h8,10,13-14,19H,7,9,11-12H2,1-6H3,(H,26,30)(H,27,29)/t19-/m0/s1
• InChIKey: FSISLLNMVKHBPA-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-{[2-(dimethylamino)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-(dimethylamino)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: 164241027
• PubChem CID: 6352940

理论计算性质

• Acid pKa: 15.085616
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.124489
• LogD (pH = 7.4): 0.60879266
• Log P: 1.1632051
• 摩尔折射率: 131.0756 cm^3
• 极化性: 49.187603 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds