N-[(10S)-14-[(1-benzylpiperidin-4-yl)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: 210959
• 分子式: C33H39N3O5
• 平均质量: 557.67986
• 单一同位素质量: 557.28897136
• SMILES: c12c(cc(=O)c(cc2)NC2CCN(Cc3ccccc3)CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC2CCN(CC2)Cc2ccccc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C33H39N3O5/c1-21(37)34-27-12-10-23-18-30(39-2)32(40-3)33(41-4)31(23)25-11-13-28(29(38)19-26(25)27)35-24-14-16-36(17-15-24)20-22-8-6-5-7-9-22/h5-9,11,13,18-19,24,27H,10,12,14-17,20H2,1-4H3,(H,34,37)(H,35,38)/t27-/m0/s1
• InChIKey: ZCGHVWBUJIOHPL-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[(1-benzylpiperidin-4-yl)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-[(1-benzylpiperidin-4-yl)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: 164266869
• PubChem CID: 16403578

理论计算性质

• Acid pKa: 15.228957
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.022709817
• LogD (pH = 7.4): 1.7187339
• Log P: 2.89584
• 摩尔折射率: 163.1202 cm^3
• 极化性: 61.727303 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds