N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 749939
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: c1(C(=O)NC2CC3(OC2)CCNCC3)n[nH]cc1
• Canonical SMILES: O=C(c1n[nH]cc1)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C12H18N4O2/c17-11(10-1-4-14-16-10)15-9-7-12(18-8-9)2-5-13-6-3-12/h1,4,9,13H,2-3,5-8H2,(H,14,16)(H,15,17)
• InChIKey: GDCXXZLFPRQURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-1H-pyrazole-3-carboxamide
• 别名: N-1-oxa-8-azaspiro[4.5]dec-3-yl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.867771
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.012866
• LogD (pH = 7.4): -3.3139594
• Log P: -1.5742086
• 摩尔折射率: 67.0046 cm^3
• 极化性: 25.515844 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.58
• LOG S: -0.99
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 2