2-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzoic acid

• ChemBase编号: 658480
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(C(=O)O)cccc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-2-19-12-17(23-16(19)22)7-9-18(10-8-17)11-13-5-3-4-6-14(13)15(20)21/h3-6H,2,7-12H2,1H3,(H,20,21)
• InChIKey: KJWMVHOVZXDLMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2305903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1758773
• LogD (pH = 7.4): -1.1911379
• Log P: -1.1750412
• 摩尔折射率: 85.872 cm^3
• 极化性: 33.063087 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: 2.2
• LOG S: -3.4
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4