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

• ChemBase编号: 774550
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1ncc[nH]1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H26N4O2/c1-2-7-20-12-16(10-13(20)15(21)22)3-8-19(9-4-16)11-14-17-5-6-18-14/h5-6,13H,2-4,7-12H2,1H3,(H,17,18)(H,21,22)
• InChIKey: IEGOIMBXJOYAMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6289065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.244763
• LogD (pH = 7.4): -2.4745853
• Log P: -1.933789
• 摩尔折射率: 84.9206 cm^3
• 极化性: 33.195213 Å^3
• 极化表面积: 72.46 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -4.19
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5