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

• ChemBase编号: 747182
• 分子式: C12H22N2O4
• 平均质量: 258.31408
• 单一同位素质量: 258.15795719
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CCOCCO)C
• Canonical SMILES: OCCOCCN1CCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C12H22N2O4/c1-13-10-12(18-11(13)16)2-4-14(5-3-12)6-8-17-9-7-15/h15H,2-10H2,1H3
• InChIKey: XEVKJIRLIQSWTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.6516674
• LogD (pH = 7.4): -1.8807116
• Log P: -0.9216727
• 摩尔折射率: 66.5904 cm^3
• 极化性: 26.180956 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.121228
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: -0.41
• LOG S: -1.04
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5