2-(1H-indazol-3-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}acetamide

• ChemBase编号: 694066
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(CC(=O)NC2CC3(OC2)CCCC3)c2c([nH]1)cccc2
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C17H21N3O2/c21-16(9-15-13-5-1-2-6-14(13)19-20-15)18-12-10-17(22-11-12)7-3-4-8-17/h1-2,5-6,12H,3-4,7-11H2,(H,18,21)(H,19,20)
• InChIKey: JCQFGEYFZBNLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-3-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}acetamide
• IUPAC传统名: 2-(1H-indazol-3-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}acetamide
• 别名: 2-(1H-indazol-3-yl)-N-1-oxaspiro[4.4]non-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.712283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9163289
• LogD (pH = 7.4): 1.9163159
• Log P: 1.9163367
• 摩尔折射率: 83.6405 cm^3
• 极化性: 33.49443 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -4.31
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3