8-(4-carboxy-1,3-oxazol-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 691597
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: n1c(N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)occ1C(=O)O
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1occ(n1)C(=O)O
• InChI: InChI=1S/C16H23N3O5/c1-2-5-19-10-16(8-12(19)14(22)23)3-6-18(7-4-16)15-17-11(9-24-15)13(20)21/h9,12H,2-8,10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: FJURCTRZLZUVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-carboxy-1,3-oxazol-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-carboxy-1,3-oxazol-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(4-carboxy-1,3-oxazol-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5565431
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8000627
• LogD (pH = 7.4): -3.5748718
• Log P: -1.0381448
• 摩尔折射率: 85.5916 cm^3
• 极化性: 32.608875 Å^3
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.32
• LOG S: -4.0
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 5