(2S)-4-butyl-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 190945
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCCC)C
• Canonical SMILES: CCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C19H23N3O2/c1-3-4-10-21-12-16(23)22-11-9-14-13-7-5-6-8-15(13)20-17(14)19(22,2)18(21)24/h5-8,20H,3-4,9-12H2,1-2H3/t19-/m0/s1
• InChIKey: LTGZVNXPHLCLSO-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-butyl-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-4-butyl-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164246855
• PubChem CID: 6570114

理论计算性质

• Acid pKa: 15.005493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9885316
• LogD (pH = 7.4): 1.9885316
• Log P: 1.9885316
• 摩尔折射率: 92.6188 cm^3
• 极化性: 36.741264 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds