N-(3-fluoro-4-methylphenyl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

• ChemBase编号: 471246
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)Nc1cc(c(cc1)C)F)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C18H25FN4O2/c1-13-4-5-14(12-15(13)19)21-17(25)23-10-6-18(7-11-23)16(24)20-8-3-9-22(18)2/h4-5,12H,3,6-11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: AHZPYLRHLQGQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-4-methylphenyl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• IUPAC传统名: N-(3-fluoro-4-methylphenyl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• 别名: N-(3-fluoro-4-methylphenyl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.123637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1812562
• LogD (pH = 7.4): 0.5295657
• Log P: 1.018991
• 摩尔折射率: 95.8395 cm^3
• 极化性: 35.66107 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.8
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1