methyl 2-[(15S)-10-(4-methylphenyl)-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: 199696
• 分子式: C28H23N3O4
• 平均质量: 465.49992
• 单一同位素质量: 465.16885623
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C28H23N3O4/c1-16-11-13-17(14-12-16)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)35-2/h3-14,23,25,29H,15H2,1-2H3/t23-,25?/m0/s1
• InChIKey: KCUVPYLWAFFLKJ-LFQPHHBNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(15S)-10-(4-methylphenyl)-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-methylphenyl)-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: 164255606
• PubChem CID: 16399458

理论计算性质

• Acid pKa: 12.919165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9513097
• LogD (pH = 7.4): 4.9513083
• Log P: 4.9513097
• 摩尔折射率: 130.5979 cm^3
• 极化性: 51.04259 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