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

• ChemBase编号: 210179
• 分子式: C28H23N3O5
• 平均质量: 481.49932
• 单一同位素质量: 481.16377085
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C28H23N3O5/c1-35-17-13-11-16(12-14-17)25-24-20(18-7-3-5-9-21(18)29-24)15-23-26(32)31(28(34)30(23)25)22-10-6-4-8-19(22)27(33)36-2/h3-14,23,25,29H,15H2,1-2H3/t23-,25?/m0/s1
• InChIKey: YTMROUDMDPVDIQ-LFQPHHBNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(15S)-10-(4-methoxyphenyl)-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-13-yl]benzoate
• IUPAC传统名: methyl 2-[(15S)-10-(4-methoxyphenyl)-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-13-yl]benzoate

登记号

• PubChem SID: 164266089
• PubChem CID: 16403167

理论计算性质

• Acid pKa: 12.919165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.280217
• LogD (pH = 7.4): 4.2802157
• Log P: 4.280217
• 摩尔折射率: 132.0199 cm^3
• 极化性: 51.793945 Å^3
• 极化表面积: 91.94 Å^2
• 可自由旋转的化学键: 5
• 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