(1S,9R)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase编号: 189549
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n12c([C@@H]3CN(C(=O)NC4CCCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC1CCCCC1
• InChI: InChI=1S/C18H25N3O2/c22-17-8-4-7-16-14-9-13(11-21(16)17)10-20(12-14)18(23)19-15-5-2-1-3-6-15/h4,7-8,13-15H,1-3,5-6,9-12H2,(H,19,23)
• InChIKey: KGDHJMILEWALNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC传统名: (1S,9R)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

登记号

• PubChem SID: 164245459
• PubChem CID: 904872

理论计算性质

• Acid pKa: 15.313664
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.019487
• LogD (pH = 7.4): 1.0194896
• Log P: 1.0194898
• 摩尔折射率: 91.0818 cm^3
• 极化性: 34.044456 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 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