2-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 499344
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1n(ccn1)C)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C15H24N4O2/c1-17-8-5-16-13(17)10-19-6-3-15(4-7-19)9-12(14(20)21)18(2)11-15/h5,8,12H,3-4,6-7,9-11H2,1-2H3,(H,20,21)
• InChIKey: KLXQERFSPFVVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5081543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.857592
• LogD (pH = 7.4): -3.100369
• Log P: -2.5984917
• 摩尔折射率: 80.5447 cm^3
• 极化性: 31.278044 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.38
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3