4-[14-(3,4-dimethoxyphenyl)-12-hydroxy-10-[4-(methoxycarbonyl)phenyl]-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1,3,5,7,11-pentaen-9-yl]-4-oxobutanoic acid

• ChemBase编号: 193839
• 分子式: C33H32N2O8
• 平均质量: 584.61578
• 单一同位素质量: 584.21586599
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1ccc(C(=O)OC)cc1)C(=O)CCC(=O)O)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C2=C(O)CC(CC2=Nc2c(N1C(=O)CCC(=O)O)cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C33H32N2O8/c1-41-27-13-12-21(18-28(27)42-2)22-16-24-31(26(36)17-22)32(19-8-10-20(11-9-19)33(40)43-3)35(29(37)14-15-30(38)39)25-7-5-4-6-23(25)34-24/h4-13,18,22,32,36H,14-17H2,1-3H3,(H,38,39)
• InChIKey: MTMQDVRIZDKYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[14-(3,4-dimethoxyphenyl)-12-hydroxy-10-[4-(methoxycarbonyl)phenyl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-9-yl]-4-oxobutanoic acid
• IUPAC传统名: 4-[14-(3,4-dimethoxyphenyl)-12-hydroxy-10-[4-(methoxycarbonyl)phenyl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-9-yl]-4-oxobutanoic acid

登记号

• PubChem SID: 164249749
• PubChem CID: 4586871

理论计算性质

• Acid pKa: 3.8676283
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.6321166
• LogD (pH = 7.4): 0.94869274
• Log P: 4.274215
• 摩尔折射率: 160.7534 cm^3
• 极化性: 60.519756 Å^3
• 极化表面积: 134.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds