7-[(3-methylphenyl)methyl]-2-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 732661
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)c2c[nH]c(=O)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C22H25N3O3/c1-16-4-2-5-17(12-16)14-24-10-3-8-22(21(24)28)9-11-25(15-22)20(27)18-6-7-19(26)23-13-18/h2,4-7,12-13H,3,8-11,14-15H2,1H3,(H,23,26)
• InChIKey: ACXIBGWLSADLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(6-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.587152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2821245
• LogD (pH = 7.4): 1.2818788
• Log P: 1.2821288
• 摩尔折射率: 107.9268 cm^3
• 极化性: 40.676163 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: 0.7
• LOG S: -2.56
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3