(8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-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: 197468
• 分子式: C31H35N3O2
• 平均质量: 481.6285
• 单一同位素质量: 481.27292738
• SMILES: N12[C@H](C(=O)N(CC2=O)CCC2=CCCCC2)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: O=C1CN(CCC2=CCCCC2)C(=O)[C@H]2N1C(c1ccc(cc1)C(C)C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C31H35N3O2/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/h6-8,10-15,20,27,30,32H,3-5,9,16-19H2,1-2H3/t27-,30?/m0/s1
• InChIKey: TUOMUVBXHBWSIN-CEBUJLNPSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-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)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(4-isopropylphenyl)-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: 164253378
• PubChem CID: 16398974

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.336435
• LogD (pH = 7.4): 5.336435
• Log P: 5.336435
• 摩尔折射率: 143.7785 cm^3
• 极化性: 56.372444 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