8-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 771549
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(c(cc1)O)OCC)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C21H32N2O4/c1-3-27-19-13-17(5-6-18(19)24)15-22-10-7-21(8-11-22)14-20(25)23(16-21)9-4-12-26-2/h5-6,13,24H,3-4,7-12,14-16H2,1-2H3
• InChIKey: KBOPOQCOOBYDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-ethoxy-4-hydroxybenzyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Log P: 1.1335183
• 摩尔折射率: 106.2634 cm^3
• 极化性: 41.20389 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.927796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.461503
• LogD (pH = 7.4): 0.30840927

Provided by Chembridge

• Log P: 1.45
• LOG S: -3.18
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1