N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 674137
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(n(nc(c1)C)C)CN(C(=O)CN1C(=O)OC2(C1)CCNCC2)C
• Canonical SMILES: CN(C(=O)CN1CC2(OC1=O)CCNCC2)Cc1cc(nn1C)C
• InChI: InChI=1S/C16H25N5O3/c1-12-8-13(20(3)18-12)9-19(2)14(22)10-21-11-16(24-15(21)23)4-6-17-7-5-16/h8,17H,4-7,9-11H2,1-3H3
• InChIKey: QUASWLQSLUEMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.360823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.443541
• LogD (pH = 7.4): -3.5051188
• Log P: -1.2455459
• 摩尔折射率: 99.6451 cm^3
• 极化性: 34.155273 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.79
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4