N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 846640
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)COC)C)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CC(=O)OC21CCCCC2)C
• InChI: InChI=1S/C17H25N3O4/c1-20(10-12-8-13(11-23-2)19-18-12)16(22)14-9-15(21)24-17(14)6-4-3-5-7-17/h8,14H,3-7,9-11H2,1-2H3,(H,18,19)
• InChIKey: QHKDARVHQJTZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.776047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79752076
• LogD (pH = 7.4): 0.7975406
• Log P: 0.7975589
• 摩尔折射率: 88.1358 cm^3
• 极化性: 34.181633 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5
• 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: 84.52 Å^2
• 可自由旋转的化学键: 5