8-(1H-imidazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 669655
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c[nH]cn1)C
• InChI: InChI=1S/C14H20N4O3/c1-17-12(19)6-11(13(20)21)14(17)2-4-18(5-3-14)8-10-7-15-9-16-10/h7,9,11H,2-6,8H2,1H3,(H,15,16)(H,20,21)
• InChIKey: BDUAMUAOIGKCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-imidazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(1H-imidazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(1H-imidazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.537471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.559718
• LogD (pH = 7.4): -3.850564
• Log P: -3.5630364
• 摩尔折射率: 75.6264 cm^3
• 极化性: 29.25628 Å^3
• 极化表面积: 89.53 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: 2
• Log P: -1.06
• LOG S: -1.74
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3