(8R)-6-(butan-2-yl)-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: 198782
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: N12[C@@H](C(=O)N(CC1=O)C(CC)C)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• Canonical SMILES: CCC(N1CC(=O)N2[C@@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H31N3O2/c1-5-17(4)29-15-24(31)30-23(27(29)32)14-21-20-8-6-7-9-22(20)28-25(21)26(30)19-12-10-18(11-13-19)16(2)3/h6-13,16-17,23,26,28H,5,14-15H2,1-4H3/t17?,23-,26?/m1/s1
• InChIKey: XDBHFLWZLDVQGE-UQBHCSHASA-N

名称和登记号

名称

• IUPAC标准名: (8R)-6-(butan-2-yl)-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)-2-(4-isopropylphenyl)-6-(sec-butyl)-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: 164254692
• PubChem CID: 16399252

理论计算性质

• Acid pKa: 15.169937
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5570216
• LogD (pH = 7.4): 4.5570216
• Log P: 4.5570216
• 摩尔折射率: 126.1969 cm^3
• 极化性: 49.963478 Å^3
• 极化表面积: 56.41 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