(8R)-6-(5-hydroxypentyl)-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: 198947
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: N12[C@@H](C(=O)N(CC2=O)CCCCCO)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N3O3/c1-18(2)19-10-12-20(13-11-19)27-26-22(21-8-4-5-9-23(21)29-26)16-24-28(34)30(14-6-3-7-15-32)17-25(33)31(24)27/h4-5,8-13,18,24,27,29,32H,3,6-7,14-17H2,1-2H3/t24-,27?/m1/s1
• InChIKey: OTCMIULFPSDPRU-DXDQHDRFSA-N

名称和登记号

名称

• IUPAC标准名: (8R)-6-(5-hydroxypentyl)-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: (8R)-6-(5-hydroxypentyl)-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: 164254857
• PubChem CID: 16399296

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.592905
• LogD (pH = 7.4): 3.592905
• Log P: 3.592905
• 摩尔折射率: 132.9088 cm^3
• 极化性: 52.40645 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 7
• 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