methyl 4-[(15S)-13-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate

• ChemBase编号: 197184
• 分子式: C29H25N3O6
• 平均质量: 511.5253
• 单一同位素质量: 511.17433554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(=O)OC)c1c(C2)c2ccccc2[nH]1)OC
• InChI: InChI=1S/C29H25N3O6/c1-36-18-12-13-24(37-2)22(14-18)32-27(33)23-15-20-19-6-4-5-7-21(19)30-25(20)26(31(23)29(32)35)16-8-10-17(11-9-16)28(34)38-3/h4-14,23,26,30H,15H2,1-3H3/t23-,26?/m0/s1
• InChIKey: ZZHWZMZSVKYMGD-ZZHFZYNASA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(15S)-13-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate
• IUPAC传统名: methyl 4-[(15S)-13-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate

登记号

• PubChem SID: 164253094
• PubChem CID: 16398925

理论计算性质

• Acid pKa: 12.914778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1225457
• LogD (pH = 7.4): 4.1225443
• Log P: 4.1225457
• 摩尔折射率: 138.4831 cm^3
• 极化性: 54.314766 Å^3
• 极化表面积: 101.17 Å^2
• 可自由旋转的化学键: 6
• 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