N-({8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 391946
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(Cc2cc(cc(c2)C)C)CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H32N2O3/c1-16-10-17(2)12-18(11-16)14-23-8-6-21(7-9-23)5-4-19(26-21)13-22-20(24)15-25-3/h10-12,19H,4-9,13-15H2,1-3H3,(H,22,24)
• InChIKey: AKRLCWZMVDASFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({8-[(3,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methoxyacetamide
• 别名: N-{[8-(3,5-dimethylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.239056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7995226
• LogD (pH = 7.4): 0.9360066
• Log P: 2.139746
• 摩尔折射率: 104.1064 cm^3
• 极化性: 40.455353 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.76
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5