3-ethyl-8-[(2,3,4-trimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 755517
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C19H28N2O5/c1-5-21-13-19(26-18(21)22)8-10-20(11-9-19)12-14-6-7-15(23-2)17(25-4)16(14)24-3/h6-7H,5,8-13H2,1-4H3
• InChIKey: SQFZAIJYAMRUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(2,3,4-trimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[(2,3,4-trimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-(2,3,4-trimethoxybenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6132112
• LogD (pH = 7.4): 1.0425369
• Log P: 1.4236721
• 摩尔折射率: 98.0054 cm^3
• 极化性: 38.296093 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.52
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6