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

• ChemBase编号: 336955
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1(c(ncc1)C)CC(=O)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)Cn1ccnc1C
• InChI: InChI=1S/C15H22N4O3/c1-11-16-4-7-19(11)9-13(20)18-5-2-15(3-6-18)8-12(14(21)22)17-10-15/h4,7,12,17H,2-3,5-6,8-10H2,1H3,(H,21,22)
• InChIKey: SLZMZUUTADQZRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6750362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.456014
• LogD (pH = 7.4): -3.6702926
• Log P: -3.4626594
• 摩尔折射率: 79.5212 cm^3
• 极化性: 31.013262 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.01
• LOG S: -3.95
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3