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

• ChemBase编号: 434197
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(cc(cc1)C)O)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1O)C)C
• InChI: InChI=1S/C20H28N2O4/c1-14(2)6-9-22-13-20(26-19(22)25)7-10-21(11-8-20)18(24)16-5-4-15(3)12-17(16)23/h4-5,12,14,23H,6-11,13H2,1-3H3
• InChIKey: NKUUEQPAEYKADU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.278211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3665297
• LogD (pH = 7.4): 3.3136654
• Log P: 3.3672478
• 摩尔折射率: 99.6406 cm^3
• 极化性: 38.09655 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.88
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4