N-(1-methyl-1H-pyrazol-4-yl)-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}acetamide

• ChemBase编号: 865800
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: C1(=O)N(CC2(O1)CN(CC(=O)Nc1cn(nc1)C)CCC2)C
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C14H21N5O3/c1-17-9-14(22-13(17)21)4-3-5-19(10-14)8-12(20)16-11-6-15-18(2)7-11/h6-7H,3-5,8-10H2,1-2H3,(H,16,20)
• InChIKey: LJNGDVPTWPRCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}acetamide
• IUPAC传统名: 2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.4348135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3489376
• LogD (pH = 7.4): -0.4296878
• Log P: -0.38704696
• 摩尔折射率: 92.2991 cm^3
• 极化性: 30.565897 Å^3
• 极化表面积: 79.7 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: 0.19
• LOG S: -2.91
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3