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

• ChemBase编号: 786422
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H28N4O3/c1-2-21-10-7-20-16(21)12-23-13-19(11-15(23)18(25)26)5-8-22(9-6-19)17(24)14-3-4-14/h7,10,14-15H,2-6,8-9,11-13H2,1H3,(H,25,26)
• InChIKey: ZHNMMBYULVLNGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3668319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2382987
• LogD (pH = 7.4): -2.1715024
• Log P: -2.149121
• 摩尔折射率: 96.9637 cm^3
• 极化性: 37.622334 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 0.58
• LOG S: -4.39
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5