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

• ChemBase编号: 209556
• 分子式: C33H28N4O6
• 平均质量: 576.59862
• 单一同位素质量: 576.20088464
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)ON2C(=O)CCC2=O)cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)ON1C(=O)CCC1=O)C
• InChI: InChI=1S/C33H28N4O6/c1-18(2)19-11-13-20(14-12-19)30-29-23(21-7-3-5-9-24(21)34-29)17-26-31(40)36(33(42)35(26)30)25-10-6-4-8-22(25)32(41)43-37-27(38)15-16-28(37)39/h3-14,18,26,30,34H,15-17H2,1-2H3/t26-,30?/m0/s1
• InChIKey: ADMSUVKKKCTMIY-PKMDPOOCSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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: 2,5-dioxopyrrolidin-1-yl 2-[(15S)-10-(4-isopropylphenyl)-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: 164265466
• PubChem CID: 16402839

理论计算性质

• Acid pKa: 12.918939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9065886
• LogD (pH = 7.4): 4.9065876
• Log P: 4.9065886
• 摩尔折射率: 155.5322 cm^3
• 极化性: 60.80946 Å^3
• 极化表面积: 120.09 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