(8S)-6-methyl-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: 197087
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N12[C@H](C(=O)N(CC2=O)C)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: O=C1N(C)CC(=O)N2[C@H]1Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O2/c1-14(2)15-8-10-16(11-9-15)23-22-18(17-6-4-5-7-19(17)25-22)12-20-24(29)26(3)13-21(28)27(20)23/h4-11,14,20,23,25H,12-13H2,1-3H3/t20-,23?/m0/s1
• InChIKey: WQYIDPVTSLAUDR-AJZOCDQUSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-methyl-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-methyl-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: 164252997
• PubChem CID: 16398908

理论计算性质

• Acid pKa: 15.169955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.261116
• LogD (pH = 7.4): 3.261116
• Log P: 3.261116
• 摩尔折射率: 112.5055 cm^3
• 极化性: 44.427925 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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