8-(4-hydroxy-3-methoxybenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 485644
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(c(cc1)O)OC)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(c(c1)OC)O)C
• InChI: InChI=1S/C20H28N2O5/c1-4-5-14(2)22-13-20(27-19(22)25)8-10-21(11-9-20)18(24)15-6-7-16(23)17(12-15)26-3/h6-7,12,14,23H,4-5,8-11,13H2,1-3H3
• InChIKey: SFELQEBZDMBQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxy-3-methoxybenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-hydroxy-3-methoxybenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4-hydroxy-3-methoxybenzoyl)-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.946269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1755567
• LogD (pH = 7.4): 2.1636267
• Log P: 2.1757112
• 摩尔折射率: 100.9328 cm^3
• 极化性: 38.874462 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.17
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5