7-methyl-6-oxo-N-(trimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 730241
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H25N5O2/c1-11-13(12(2)20(4)18-11)17-15(23)21-9-7-16(10-21)6-5-8-19(3)14(16)22/h5-10H2,1-4H3,(H,17,23)
• InChIKey: NAHGBPWVFFPCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-6-oxo-N-(trimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-methyl-6-oxo-N-(trimethylpyrazol-4-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-methyl-6-oxo-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.308241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.034727868
• LogD (pH = 7.4): 0.035403132
• Log P: 0.035463374
• 摩尔折射率: 100.6486 cm^3
• 极化性: 32.969105 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.28
• LOG S: -3.08
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 1