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

• ChemBase编号: 783933
• 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)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C20H30N4O3/c1-2-8-23-11-7-21-17(23)13-22-9-5-20(6-10-22)12-16(19(26)27)24(14-20)18(25)15-3-4-15/h7,11,15-16H,2-6,8-10,12-14H2,1H3,(H,26,27)
• InChIKey: QKEHCTULRATNAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3301475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3413471
• LogD (pH = 7.4): -1.5994997
• Log P: -1.3460152
• 摩尔折射率: 101.4877 cm^3
• 极化性: 39.45699 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.62
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6