4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 420754
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C18H28N4O2/c1-4-21-8-5-15(13-16(21)23)17(24)22-12-11-20(3)18(14-22)6-9-19(2)10-7-18/h5,8,13H,4,6-7,9-12,14H2,1-3H3
• InChIKey: DDLVDJHTQXBJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1-ethylpyridin-2-one
• 别名: 4-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-1-ethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.4835176
• LogD (pH = 7.4): -2.15513
• Log P: -0.52949625
• 摩尔折射率: 96.6962 cm^3
• 极化性: 36.684376 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.15
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2