3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-1-ethyl-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 736779
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCCC2(C1)CNCC2)C
• InChI: InChI=1S/C18H27N3O2/c1-4-21-14(3)10-13(2)15(17(21)23)16(22)20-9-5-6-18(12-20)7-8-19-11-18/h10,19H,4-9,11-12H2,1-3H3
• InChIKey: SSNGMDXQEUJZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-1-ethyl-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-1-ethyl-4,6-dimethylpyridin-2-one
• 别名: 3-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-1-ethyl-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8046253
• LogD (pH = 7.4): -2.6579156
• Log P: 0.43516687
• 摩尔折射率: 92.9685 cm^3
• 极化性: 35.156563 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.33
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2