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

• ChemBase编号: 194848
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N12[C@H](C(=O)N(CC1=O)CCC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c1-2-7-19-10-16(21)20-9-14-12(8-15(20)17(19)22)11-5-3-4-6-13(11)18-14/h3-6,15,18H,2,7-10H2,1H3/t15-/m0/s1
• InChIKey: QVVACRVHGCNTKR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-propyl-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-propyl-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: 164250758
• PubChem CID: 6953878

理论计算性质

• Acid pKa: 15.358375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.111197
• LogD (pH = 7.4): 1.111197
• Log P: 1.111197
• 摩尔折射率: 83.3045 cm^3
• 极化性: 33.056404 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: Derivatives & analogs of Natural Compounds