methyl 2-{[16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetate

• ChemBase编号: 217989
• 分子式: C27H24N2O6
• 平均质量: 472.48926
• 单一同位素质量: 472.1634365
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C27H24N2O6/c1-14(2)12-17-19(35-13-21(30)33-4)9-7-18-22(17)16-10-11-28-24-15-6-8-20(32-3)26(34-5)23(15)27(31)29(18)25(16)24/h6-11H,1,12-13H2,2-5H3
• InChIKey: FPAYTDABFQTNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetate
• IUPAC传统名: methyl 2-{[16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetate

登记号

• PubChem SID: 164273899
• PubChem CID: 16407975

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.596751
• LogD (pH = 7.4): 3.5997834
• Log P: 3.5998223
• 摩尔折射率: 128.7749 cm^3
• 极化性: 53.39028 Å^3
• 极化表面积: 88.88 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: Derivatives & analogs of Natural Compounds