N-(2-fluoro-5-methylphenyl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide

• ChemBase编号: 826875
• 分子式: C16H22FN3O
• 平均质量: 291.3637832
• 单一同位素质量: 291.17469056
• SMILES: C(=O)(N1CC2(CN(CC2)C)CC1)Nc1c(ccc(c1)C)F
• Canonical SMILES: CN1CCC2(C1)CCN(C2)C(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C16H22FN3O/c1-12-3-4-13(17)14(9-12)18-15(21)20-8-6-16(11-20)5-7-19(2)10-16/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,21)
• InChIKey: IQCYYHOGOYYIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
• 别名: N-(2-fluoro-5-methylphenyl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.77
• 极化表面积: 35.58 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.425949
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0917889
• LogD (pH = 7.4): 0.52349454
• Log P: 2.0840998
• 摩尔折射率: 82.8293 cm^3
• 极化性: 30.73395 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1