9'-methyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.01,6]tridecan]-5'-en-2'-one

• ChemBase编号: 181936
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: C123C(=NC4(NC1=O)CCCCC4)C(CN(C2)C)CCC3
• Canonical SMILES: CN1CC2CCCC3(C1)C2=NC1(NC3=O)CCCCC1
• InChI: InChI=1S/C16H25N3O/c1-19-10-12-6-5-7-15(11-19)13(12)17-16(18-14(15)20)8-3-2-4-9-16/h12H,2-11H2,1H3,(H,18,20)
• InChIKey: AYPMERHGGUTLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9'-methyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.0^1,^6]tridecan]-5'-en-2'-one
• IUPAC传统名: 9'-methyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.0^1,^6]tridecan]-5'-en-2'-one

登记号

• PubChem SID: 164237846
• PubChem CID: 2964782

理论计算性质

• Log P: 2.3114867
• 摩尔折射率: 78.7432 cm^3
• 极化性: 30.745121 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 11.171402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.962239
• LogD (pH = 7.4): 0.54970986

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds