8-(2,6-dimethoxybenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 701814
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(OC)cccc1OC)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C18H24N2O5/c1-4-19-12-18(25-17(19)22)8-10-20(11-9-18)16(21)15-13(23-2)6-5-7-14(15)24-3/h5-7H,4,8-12H2,1-3H3
• InChIKey: PYSGTLLAQWPVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethoxybenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,6-dimethoxybenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,6-dimethoxybenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.937939
• LogD (pH = 7.4): 0.93793905
• Log P: 0.93793905
• 摩尔折射率: 91.8713 cm^3
• 极化性: 35.282726 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.14
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4