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

• ChemBase编号: 185655
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c12c(cc(=O)c(cc2)NCC(C)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCC(C)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C25H32N2O5/c1-14(2)13-26-20-10-8-17-18(12-21(20)29)19(27-15(3)28)9-7-16-11-22(30-4)24(31-5)25(32-6)23(16)17/h8,10-12,14,19H,7,9,13H2,1-6H3,(H,26,29)(H,27,28)/t19-/m0/s1
• InChIKey: RCWVBSJVWABCAG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-14-[(2-methylpropyl)amino]-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-[(2-methylpropyl)amino]-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: 164241565
• PubChem CID: 16396359

理论计算性质

• Acid pKa: 15.279796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3687124
• LogD (pH = 7.4): 2.3886042
• Log P: 2.3888638
• 摩尔折射率: 126.8007 cm^3
• 极化性: 47.659245 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7
• 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