N-(2-cyclopropylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 664578
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2c(C3CC3)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Nc1ccccc1C1CC1
• InChI: InChI=1S/C19H25N3O2/c1-21-11-4-9-19(17(21)23)10-12-22(13-19)18(24)20-16-6-3-2-5-15(16)14-7-8-14/h2-3,5-6,14H,4,7-13H2,1H3,(H,20,24)
• InChIKey: GQPKBRPKAQCQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclopropylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(2-cyclopropylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(2-cyclopropylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.430909
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0579548
• LogD (pH = 7.4): 2.0579548
• Log P: 2.057955
• 摩尔折射率: 94.3926 cm^3
• 极化性: 35.547688 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.32
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2