N-({8-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide

• ChemBase编号: 485822
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(cc(c(cc1C)OC)C)CN1CCC2(OC(CNC(=O)c3ccccc3)CC2)CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C26H34N2O3/c1-19-16-24(30-3)20(2)15-22(19)18-28-13-11-26(12-14-28)10-9-23(31-26)17-27-25(29)21-7-5-4-6-8-21/h4-8,15-16,23H,9-14,17-18H2,1-3H3,(H,27,29)
• InChIKey: ZFSCKWGLCSZWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• IUPAC传统名: N-({8-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• 别名: N-{[8-(4-methoxy-2,5-dimethylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.973201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1329741
• LogD (pH = 7.4): 2.883795
• Log P: 4.0103707
• 摩尔折射率: 124.7867 cm^3
• 极化性: 47.978622 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: 4.17
• LOG S: -6.35
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5