3-(3-hydroxy-3-methylbutyl)-N-{1-oxaspiro[4.5]decan-3-yl}benzamide

• ChemBase编号: 447834
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: C(=O)(NC1CC2(OC1)CCCCC2)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C21H31NO3/c1-20(2,24)12-9-16-7-6-8-17(13-16)19(23)22-18-14-21(25-15-18)10-4-3-5-11-21/h6-8,13,18,24H,3-5,9-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: RZJGFPYUEQFCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{1-oxaspiro[4.5]decan-3-yl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{1-oxaspiro[4.5]decan-3-yl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-1-oxaspiro[4.5]dec-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): 3.3348594
• LogD (pH = 7.4): 3.3348596
• Log P: 3.3348596
• 摩尔折射率: 99.7759 cm^3
• 极化性: 38.716324 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: 3.07
• LOG S: -4.34
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5