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

• ChemBase编号: 490431
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CCC2(OC(CNC(=O)C(C)C)CC2)CC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCC2(CC1)CCC(O2)CNC(=O)C(C)C
• InChI: InChI=1S/C23H36N2O4/c1-16(2)22(26)24-14-19-8-9-23(29-19)10-12-25(13-11-23)15-18-6-7-20(27-4)17(3)21(18)28-5/h6-7,16,19H,8-15H2,1-5H3,(H,24,26)
• InChIKey: FYVMQVRIQZGDQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.693965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.062738664
• LogD (pH = 7.4): 1.7023034
• Log P: 2.7286258
• 摩尔折射率: 114.7396 cm^3
• 极化性: 44.879116 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.43
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4