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

• ChemBase编号: 203773
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [C@@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)C1CCC(CC1)C)C
• Canonical SMILES: CC1CCC(CC1)N1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H27N3O2/c1-14-7-9-15(10-8-14)24-13-19(26)25-12-11-17-16-5-3-4-6-18(16)23-20(17)22(25,2)21(24)27/h3-6,14-15,23H,7-13H2,1-2H3/t14?,15?,22-/m0/s1
• InChIKey: BLDOECXYWPHHKV-MRHLONDUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-methyl-4-(4-methylcyclohexyl)-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)-2-methyl-4-(4-methylcyclohexyl)-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: 164259683
• PubChem CID: 6571396

理论计算性质

• Acid pKa: 15.005489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7509222
• LogD (pH = 7.4): 2.7509222
• Log P: 2.7509222
• 摩尔折射率: 104.308 cm^3
• 极化性: 41.53997 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 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