3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}propanoic acid

• ChemBase编号: 580168
• 分子式: C12H20N2O4
• 平均质量: 256.2982
• 单一同位素质量: 256.14230713
• SMILES: C1(=O)N(CC2(O1)CCN(CCC(=O)O)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)CCC(=O)O
• InChI: InChI=1S/C12H20N2O4/c1-2-14-9-12(18-11(14)17)4-7-13(8-5-12)6-3-10(15)16/h2-9H2,1H3,(H,15,16)
• InChIKey: AKHAIFAUOQDXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}propanoic acid
• IUPAC传统名: 3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}propanoic acid
• 别名: 3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.27068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8442233
• LogD (pH = 7.4): -2.850702
• Log P: -2.843014
• 摩尔折射率: 64.7872 cm^3
• 极化性: 25.40109 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 0.9
• LOG S: -1.44
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4