2-[4-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-2-methoxyphenoxy]acetamide

• ChemBase编号: 680998
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(c(OCC(=O)N)cc1)OC)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(c(c1)OC)OCC(=O)N
• InChI: InChI=1S/C19H27N3O5/c1-3-22-13-19(27-18(22)24)6-8-21(9-7-19)11-14-4-5-15(16(10-14)25-2)26-12-17(20)23/h4-5,10H,3,6-9,11-13H2,1-2H3,(H2,20,23)
• InChIKey: UVOVZACGLBILDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-2-methoxyphenoxy]acetamide
• IUPAC传统名: 2-[4-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-2-methoxyphenoxy]acetamide
• 别名: 2-{4-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-2-methoxyphenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.16102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1411726
• LogD (pH = 7.4): -0.38720766
• Log P: 0.25238407
• 摩尔折射率: 99.449 cm^3
• 极化性: 38.847683 Å^3
• 极化表面积: 94.33 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: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.71
• 极化表面积: 94.33 Å^2
• 可自由旋转的化学键: 7