4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 773098
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C12(N(CCN(C1)Cc1ncc(cc1)CC)C)CCC(=O)NCC2
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H28N4O/c1-3-15-4-5-16(20-12-15)13-22-11-10-21(2)18(14-22)7-6-17(23)19-9-8-18/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,19,23)
• InChIKey: ZPLXUZHPTQBXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.50879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2901192
• LogD (pH = 7.4): -0.6180726
• Log P: 0.87591296
• 摩尔折射率: 92.328 cm^3
• 极化性: 36.09487 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.28
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3