8-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 677316
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1n(cnc1)CCOC)CC2)C
• Canonical SMILES: COCCn1cncc1CN1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C17H28N4O3/c1-19-12-17(9-15(19)16(22)23)3-5-20(6-4-17)11-14-10-18-13-21(14)7-8-24-2/h10,13,15H,3-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: ZNNLYZMYSXOBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5167501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.6425076
• LogD (pH = 7.4): -3.56383
• Log P: -2.82117
• 摩尔折射率: 92.1387 cm^3
• 极化性: 35.66373 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.86
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6