2-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 453152
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cn2c(=O)c(ccc2)OC)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H23N3O4/c1-18-8-4-6-17(16(18)23)7-10-20(12-17)14(21)11-19-9-3-5-13(24-2)15(19)22/h3,5,9H,4,6-8,10-12H2,1-2H3
• InChIKey: HUYLEYUEVPAYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.281075
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82315737
• LogD (pH = 7.4): -0.82315713
• Log P: -0.82315713
• 摩尔折射率: 89.9737 cm^3
• 极化性: 33.75343 Å^3
• 极化表面积: 70.16 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: 0
• Log P: -0.29
• LOG S: -2.69
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3