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

• ChemBase编号: 190730
• 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)CC(C)C)c1c([nH]2)cccc1
• Canonical SMILES: CC(CN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H25N3O2/c1-12(2)10-22-11-17(24)23-16(19(22)25)9-14-13-7-5-6-8-15(13)21-18(14)20(23,3)4/h5-8,12,16,21H,9-11H2,1-4H3/t16-/m0/s1
• InChIKey: VGYZSDFHGSLSIB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2,2-dimethyl-6-(2-methylpropyl)-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-(2-methylpropyl)-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: 164246640
• PubChem CID: 905511

理论计算性质

• Acid pKa: 15.214889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1733215
• LogD (pH = 7.4): 2.1733215
• Log P: 2.1733215
• 摩尔折射率: 96.8331 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