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

• ChemBase编号: 191180
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCCCC)C
• Canonical SMILES: CCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C20H25N3O2/c1-3-4-7-11-22-13-17(24)23-12-10-15-14-8-5-6-9-16(14)21-18(15)20(23,2)19(22)25/h5-6,8-9,21H,3-4,7,10-13H2,1-2H3/t20-/m0/s1
• InChIKey: HIYRKQLAKBADOK-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-methyl-4-pentyl-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-pentyl-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: 164247090
• PubChem CID: 6571679

理论计算性质

• Acid pKa: 15.005493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4331002
• LogD (pH = 7.4): 2.4331002
• Log P: 2.4331002
• 摩尔折射率: 97.2198 cm^3
• 极化性: 38.584938 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: Rare Derivatives of Natural Compounds