N-[(8-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 466528
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(Cc2ccc(CC(C)C)cc2)CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)C)C
• InChI: InChI=1S/C22H34N2O2/c1-17(2)14-19-4-6-20(7-5-19)16-24-12-10-22(11-13-24)9-8-21(26-22)15-23-18(3)25/h4-7,17,21H,8-16H2,1-3H3,(H,23,25)
• InChIKey: XNBTYASBSLMYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC传统名: N-[(8-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-{[8-(4-isobutylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.811589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.013972061
• LogD (pH = 7.4): 1.7424334
• Log P: 2.9766026
• 摩尔折射率: 106.3624 cm^3
• 极化性: 41.689274 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5