(8S)-6-(butan-2-yl)-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 190959
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)C(CC)C)c1c([nH]2)cccc1
• Canonical SMILES: CCC(N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H25N3O2/c1-5-12(2)22-11-17(24)23-16(19(22)25)10-14-13-8-6-7-9-15(13)21-18(14)20(23,3)4/h6-9,12,16,21H,5,10-11H2,1-4H3/t12?,16-/m0/s1
• InChIKey: JXVKMIMOPKYYME-INSVYWFGSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(butan-2-yl)-2,2-dimethyl-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)-2,2-dimethyl-6-(sec-butyl)-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: 164246869
• PubChem CID: 16397605

理论计算性质

• Acid pKa: 15.214879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2249238
• LogD (pH = 7.4): 2.2249238
• Log P: 2.2249238
• 摩尔折射率: 96.7803 cm^3
• 极化性: 38.585804 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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