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

• ChemBase编号: 318421
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: c1(nc(oc1)CN1CCC2(CN(C(C(=O)O)C2)CCC)CC1)C(=O)O
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1occ(n1)C(=O)O
• InChI: InChI=1S/C17H25N3O5/c1-2-5-20-11-17(8-13(20)16(23)24)3-6-19(7-4-17)9-14-18-12(10-25-14)15(21)22/h10,13H,2-9,11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: LHTBUTGQOUUDMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.0025656
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.42306
• LogD (pH = 7.4): -4.750904
• Log P: -4.4291143
• 摩尔折射率: 89.5594 cm^3
• 极化性: 34.796837 Å^3
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.64
• LOG S: -4.38
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6