(2S)-4-hexyl-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: 191044
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCCCCC)C
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C21H27N3O2/c1-3-4-5-8-12-23-14-18(25)24-13-11-16-15-9-6-7-10-17(15)22-19(16)21(24,2)20(23)26/h6-7,9-10,22H,3-5,8,11-14H2,1-2H3/t21-/m0/s1
• InChIKey: WXTMRLRWEXMODD-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-hexyl-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-hexyl-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: 164246954
• PubChem CID: 6570138

理论计算性质

• Acid pKa: 15.005493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8776689
• LogD (pH = 7.4): 2.8776689
• Log P: 2.8776689
• 摩尔折射率: 101.8208 cm^3
• 极化性: 40.428898 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5
• 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