N-methyl-2-(5-methyl-3-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 385210
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C15H21N5O4/c1-10-6-11(17-20(10)7-12(21)16-2)13(22)19-5-4-15(9-19)8-18(3)14(23)24-15/h6H,4-5,7-9H2,1-3H3,(H,16,21)
• InChIKey: VJDHIMLFUIYOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-3-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-2-(5-methyl-3-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}pyrazol-1-yl)acetamide
• 别名: N-methyl-2-{5-methyl-3-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)carbonyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.919183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2555007
• LogD (pH = 7.4): -1.2554977
• Log P: -1.2554977
• 摩尔折射率: 95.8155 cm^3
• 极化性: 31.975365 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 1
• Log P: -2.97
• LOG S: -0.42
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3