N-[(10R)-14-{[3-(1H-imidazol-1-yl)propyl]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: 186539
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c12c(cc(=O)c(cc2)NCCCn2cncc2)[C@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@H](c3c2ccc(c(=O)c3)NCCCn2cncc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C27H32N4O5/c1-17(32)30-21-8-6-18-14-24(34-2)26(35-3)27(36-4)25(18)19-7-9-22(23(33)15-20(19)21)29-10-5-12-31-13-11-28-16-31/h7,9,11,13-16,21H,5-6,8,10,12H2,1-4H3,(H,29,33)(H,30,32)/t21-/m1/s1
• InChIKey: DVBUMXMQLULEMR-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10R)-14-{[3-(1H-imidazol-1-yl)propyl]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-[(10R)-14-{[3-(imidazol-1-yl)propyl]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: 164242449
• PubChem CID: 16396608

理论计算性质

• Acid pKa: 15.142684
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5679004
• LogD (pH = 7.4): 1.0426451
• Log P: 1.1114473
• 摩尔折射率: 139.8624 cm^3
• 极化性: 52.15887 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9
• 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