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

• ChemBase编号: 579971
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1ncc[nH]1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1[nH]ccn1
• InChI: InChI=1S/C15H22N4O3/c1-11(20)19-10-15(8-12(19)14(21)22)2-6-18(7-3-15)9-13-16-4-5-17-13/h4-5,12H,2-3,6-10H2,1H3,(H,16,17)(H,21,22)
• InChIKey: WVBDSLCWSRTDEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.353211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0415077
• LogD (pH = 7.4): -3.368552
• Log P: -3.0491095
• 摩尔折射率: 79.9192 cm^3
• 极化性: 31.086956 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: -0.86
• LOG S: -2.01
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3