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

• ChemBase编号: 611348
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)c2cc(=O)[nH]c(c2)CC)CC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-4-15-10-14(11-16(23)20-15)17(24)21-9-7-19(12-21)6-5-8-22(13(2)3)18(19)25/h10-11,13H,4-9,12H2,1-3H3,(H,20,23)
• InChIKey: VYKDTNBNFCTJJR-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-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-7-isopropyl-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): 0.5422091
• LogD (pH = 7.4): 0.5421009
• Log P: 0.5422124
• 摩尔折射率: 97.7835 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.22
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3