2-[2-methoxy-4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)phenoxy]acetamide

• ChemBase编号: 319091
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(c(OCC(=O)N)cc1)OC)CCC2)C
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H25N3O5/c1-20-11-18(26-17(20)23)6-3-7-21(12-18)9-13-4-5-14(15(8-13)24-2)25-10-16(19)22/h4-5,8H,3,6-7,9-12H2,1-2H3,(H2,19,22)
• InChIKey: XULPAFYIYQYOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-methoxy-4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)phenoxy]acetamide
• 别名: 2-{2-methoxy-4-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.161017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8664184
• LogD (pH = 7.4): -0.15025586
• Log P: 0.35297906
• 摩尔折射率: 94.4796 cm^3
• 极化性: 37.01531 Å^3
• 极化表面积: 94.33 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.37
• 极化表面积: 94.33 Å^2
• 可自由旋转的化学键: 6