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

• ChemBase编号: 691503
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(c(cc1)O)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C20H28N2O4/c1-15-12-16(4-5-17(15)23)19(25)21-9-6-20(7-10-21)13-18(24)22(14-20)8-3-11-26-2/h4-5,12,23H,3,6-11,13-14H2,1-2H3
• InChIKey: FQXXQDZMJAMONJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9338503
• LogD (pH = 7.4): 0.91827327
• Log P: 0.93405324
• 摩尔折射率: 100.4219 cm^3
• 极化性: 38.09483 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.87
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5