(8S)-6-(2-phenylethyl)-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 195446
• 分子式: C31H31N3O2
• 平均质量: 477.59674
• 单一同位素质量: 477.24162725
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2ccccc2)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: O=C1CN(CCc2ccccc2)C(=O)[C@H]2N1C(c1ccc(cc1)C(C)C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C31H31N3O2/c1-20(2)22-12-14-23(15-13-22)30-29-25(24-10-6-7-11-26(24)32-29)18-27-31(36)33(19-28(35)34(27)30)17-16-21-8-4-3-5-9-21/h3-15,20,27,30,32H,16-19H2,1-2H3/t27-,30?/m0/s1
• InChIKey: LVNJRJQAJDEZLU-CEBUJLNPSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(2-phenylethyl)-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-2-(4-isopropylphenyl)-6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164251356
• PubChem CID: 16398582

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2742505
• LogD (pH = 7.4): 5.2742505
• Log P: 5.2742505
• 摩尔折射率: 141.8731 cm^3
• 极化性: 55.89792 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5
• 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