(8S)-6-hexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 193352
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCCCC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-2-3-4-7-10-22-13-19(24)23-12-17-15(11-18(23)20(22)25)14-8-5-6-9-16(14)21-17/h5-6,8-9,18,21H,2-4,7,10-13H2,1H3/t18-/m0/s1
• InChIKey: VHCFMJGWISXLHW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-hexyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-hexyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164249262
• PubChem CID: 7003666

理论计算性质

• Acid pKa: 15.358375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4449031
• LogD (pH = 7.4): 2.4449031
• Log P: 2.4449031
• 摩尔折射率: 97.1075 cm^3
• 极化性: 38.58642 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: Derivatives & analogs of Natural Compounds