N-{1-oxaspiro[4.4]nonan-3-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 583991
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C15H21N3O2/c19-14(13-11-4-3-5-12(11)17-18-13)16-10-8-15(20-9-10)6-1-2-7-15/h10H,1-9H2,(H,16,19)(H,17,18)
• InChIKey: QXNJMGPUOZBBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-1-oxaspiro[4.4]non-3-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.025148
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6890684
• LogD (pH = 7.4): 1.6890715
• Log P: 1.6890726
• 摩尔折射率: 76.1741 cm^3
• 极化性: 28.615726 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.93
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2