N-({8-[(3,4-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 410688
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: N1(Cc2cc(c(cc2)OC)OC)CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H32N2O5/c1-25-15-20(24)22-13-17-6-7-21(28-17)8-10-23(11-9-21)14-16-4-5-18(26-2)19(12-16)27-3/h4-5,12,17H,6-11,13-15H2,1-3H3,(H,22,24)
• InChIKey: JSZKKOZLGMIULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3,4-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({8-[(3,4-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methoxyacetamide
• 别名: N-{[8-(3,4-dimethoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.161906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0159092
• LogD (pH = 7.4): -0.25382027
• Log P: 0.79756063
• 摩尔折射率: 106.9504 cm^3
• 极化性: 41.98243 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.43
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5