3-(3-hydroxy-3-methylbutyl)-N-{1-oxaspiro[4.4]nonan-3-yl}benzamide

• ChemBase编号: 561682
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C(=O)(NC1CC2(OC1)CCCC2)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C20H29NO3/c1-19(2,23)11-8-15-6-5-7-16(12-15)18(22)21-17-13-20(24-14-17)9-3-4-10-20/h5-7,12,17,23H,3-4,8-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: AUSPZRBIGSKDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{1-oxaspiro[4.4]nonan-3-yl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{1-oxaspiro[4.4]nonan-3-yl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-1-oxaspiro[4.4]non-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.925902
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8902907
• LogD (pH = 7.4): 2.890291
• Log P: 2.890291
• 摩尔折射率: 95.1749 cm^3
• 极化性: 36.875237 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.75
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5