2-methoxy-N-[(8-{[3-(2-methylphenyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 399049
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(c2c(C)cccc2)cc(CN2CCC3(OC(CNC(=O)COC)CC3)CC2)ccc1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C26H34N2O3/c1-20-6-3-4-9-24(20)22-8-5-7-21(16-22)18-28-14-12-26(13-15-28)11-10-23(31-26)17-27-25(29)19-30-2/h3-9,16,23H,10-15,17-19H2,1-2H3,(H,27,29)
• InChIKey: JDNUYZWOAJJNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(8-{[3-(2-methylphenyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC传统名: 2-methoxy-N-[(8-{[3-(2-methylphenyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: 2-methoxy-N-({8-[(2'-methyl-3-biphenylyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.178887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37514654
• LogD (pH = 7.4): 2.1212974
• Log P: 3.27355
• 摩尔折射率: 124.2014 cm^3
• 极化性: 49.664604 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6