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

• ChemBase编号: 689753
• 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)OC)O)CC2)CCC(C)C
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C20H28N2O5/c1-14(2)6-9-22-13-20(27-19(22)25)7-10-21(11-8-20)18(24)15-4-5-17(26-3)16(23)12-15/h4-5,12,14,23H,6-11,13H2,1-3H3
• InChIKey: FUGJVHJWAMLQJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.267703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0460813
• LogD (pH = 7.4): 2.0403483
• Log P: 2.0461552
• 摩尔折射率: 101.0626 cm^3
• 极化性: 38.874474 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: 2.58
• LOG S: -4.15
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5