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

• ChemBase编号: 794505
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(C(=O)c2c[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(=O)[nH]c1)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN3O3/c22-17-5-2-1-4-16(17)13-24-10-3-8-21(20(24)28)9-11-25(14-21)19(27)15-6-7-18(26)23-12-15/h1-2,4-7,12H,3,8-11,13-14H2,(H,23,26)
• InChIKey: JISXBRQHLMMWEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-(6-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluorobenzyl)-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): 0.911405
• LogD (pH = 7.4): 0.9111594
• Log P: 0.9114094
• 摩尔折射率: 103.102 cm^3
• 极化性: 38.614822 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: 0.29
• LOG S: -3.55
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3