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

• ChemBase编号: 322709
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C22H34N2O5/c1-16-19(27-3)6-5-17(21(16)28-4)14-24-11-9-22(10-12-24)8-7-18(29-22)13-23-20(25)15-26-2/h5-6,18H,7-15H2,1-4H3,(H,23,25)
• InChIKey: JICRJDMHGXLGHC-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-methoxyacetamide
• IUPAC传统名: N-({8-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methoxyacetamide
• 别名: N-{[8-(2,4-dimethoxy-3-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.105179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4803822
• LogD (pH = 7.4): 0.2846598
• Log P: 1.310982
• 摩尔折射率: 111.9916 cm^3
• 极化性: 43.744583 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: 2.12
• LOG S: -2.85
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5