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

• ChemBase编号: 746611
• 分子式: C14H24N2O4
• 平均质量: 284.35136
• 单一同位素质量: 284.17360726
• SMILES: C1(=O)N(CC2(O1)CCN(CC1OCCOC1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)CC1OCCOC1
• InChI: InChI=1S/C14H24N2O4/c1-2-16-11-14(20-13(16)17)3-5-15(6-4-14)9-12-10-18-7-8-19-12/h12H,2-11H2,1H3
• InChIKey: QAQJXLUTSXWANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,4-dioxan-2-ylmethyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1,4-dioxan-2-ylmethyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(1,4-dioxan-2-ylmethyl)-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): -2.8098817
• LogD (pH = 7.4): -1.043094
• Log P: -0.0334961
• 摩尔折射率: 73.7914 cm^3
• 极化性: 29.196356 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -0.95
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3