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

• ChemBase编号: 854282
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1n(ccn1)C(C)C)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1nccn1C(C)C)C1CC1
• InChI: InChI=1S/C20H30N4O3/c1-14(2)23-10-7-21-17(23)12-22-8-5-20(6-9-22)11-16(19(26)27)24(13-20)18(25)15-3-4-15/h7,10,14-16H,3-6,8-9,11-13H2,1-2H3,(H,26,27)
• InChIKey: SAEMDLDTPXPYMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3241787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5106237
• LogD (pH = 7.4): -1.7235312
• Log P: -1.5129031
• 摩尔折射率: 101.3825 cm^3
• 极化性: 39.456787 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: 0.63
• LOG S: -2.47
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5