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

• ChemBase编号: 195896
• 分子式: C27H21N3O4
• 平均质量: 451.47334
• 单一同位素质量: 451.15320617
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1
• InChI: InChI=1S/C27H21N3O4/c1-34-26(32)17-13-11-16(12-14-17)24-23-20(19-9-5-6-10-21(19)28-23)15-22-25(31)29(27(33)30(22)24)18-7-3-2-4-8-18/h2-14,22,24,28H,15H2,1H3/t22-,24?/m0/s1
• InChIKey: MKUYVFLNPYUMTG-OWJIYDKWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(15S)-12,14-dioxo-13-phenyl-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)-12,14-dioxo-13-phenyl-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: 164251806
• PubChem CID: 16398677

理论计算性质

• Acid pKa: 12.9271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.437888
• LogD (pH = 7.4): 4.437887
• Log P: 4.437888
• 摩尔折射率: 125.5567 cm^3
• 极化性: 49.274593 Å^3
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4
• 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