2-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 456284
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)c2cc(=O)[nH]c(c2)CC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C19H27N3O3/c1-3-8-21-9-5-6-19(18(21)25)7-10-22(13-19)17(24)14-11-15(4-2)20-16(23)12-14/h11-12H,3-10,13H2,1-2H3,(H,20,23)
• InChIKey: LUNNNRDIOYLVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.937921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64815634
• LogD (pH = 7.4): 0.6480483
• Log P: 0.6481598
• 摩尔折射率: 97.8887 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.38
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4