N-[(3,4-dimethoxyphenyl)methyl]-2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}acetamide

• ChemBase编号: 528087
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: C12(CCN(CC(=O)NCc3cc(c(cc3)OC)OC)CC1)OCCCC2O
• Canonical SMILES: COc1cc(CNC(=O)CN2CCC3(CC2)OCCCC3O)ccc1OC
• InChI: InChI=1S/C20H30N2O5/c1-25-16-6-5-15(12-17(16)26-2)13-21-19(24)14-22-9-7-20(8-10-22)18(23)4-3-11-27-20/h5-6,12,18,23H,3-4,7-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: QAIMIYQNIHLCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.955984
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5620142
• LogD (pH = 7.4): -0.06386678
• Log P: 0.15443414
• 摩尔折射率: 102.1992 cm^3
• 极化性: 40.074886 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.21
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6