(2S)-4-(2-ethylhexyl)-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: 190998
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CC(CC)CCCC)C
• Canonical SMILES: CCCCC(CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC
• InChI: InChI=1S/C23H31N3O2/c1-4-6-9-16(5-2)14-25-15-20(27)26-13-12-18-17-10-7-8-11-19(17)24-21(18)23(26,3)22(25)28/h7-8,10-11,16,24H,4-6,9,12-15H2,1-3H3/t16?,23-/m0/s1
• InChIKey: MNOBUIXIELKHGV-KESSSICBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(2-ethylhexyl)-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-(2-ethylhexyl)-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: 164246908
• PubChem CID: 16397609

理论计算性质

• Acid pKa: 15.005493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6872103
• LogD (pH = 7.4): 3.6872103
• Log P: 3.6872103
• 摩尔折射率: 110.8934 cm^3
• 极化性: 44.117535 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6
• 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