8-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 751621
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(c(cc1)OC)COCC)CC2)CC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCC2(CC1)CN(C(=O)C2)CC
• InChI: InChI=1S/C21H32N2O3/c1-4-23-16-21(13-20(23)24)8-10-22(11-9-21)14-17-6-7-19(25-3)18(12-17)15-26-5-2/h6-7,12H,4-5,8-11,13-16H2,1-3H3
• InChIKey: CACREOPWCBPGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-(ethoxymethyl)-4-methoxybenzyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0474566
• LogD (pH = 7.4): 0.71150416
• Log P: 1.7863387
• 摩尔折射率: 104.6893 cm^3
• 极化性: 40.586742 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.91
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7