N-{[8-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 405243
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N2CCC3(OC(CNC(=O)C)CC3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C
• InChI: InChI=1S/C19H30N4O3/c1-4-9-23-14(2)17(13-21-23)18(25)22-10-7-19(8-11-22)6-5-16(26-19)12-20-15(3)24/h13,16H,4-12H2,1-3H3,(H,20,24)
• InChIKey: HTUOZZIYQLUYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: N-{[8-(5-methyl-1-propylpyrazole-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-({8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.327576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15032811
• LogD (pH = 7.4): 0.15037155
• Log P: 0.15037212
• 摩尔折射率: 111.2254 cm^3
• 极化性: 37.923782 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.79
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5