8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 828918
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C17H26N4O3/c1-13-18-6-10-20(13)7-2-3-15(22)21-8-4-17(5-9-21)11-14(16(23)24)19-12-17/h6,10,14,19H,2-5,7-9,11-12H2,1H3,(H,23,24)
• InChIKey: YGDJPMSRIZKANJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7381636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9399207
• LogD (pH = 7.4): -3.1711347
• Log P: -2.938082
• 摩尔折射率: 88.9756 cm^3
• 极化性: 34.677586 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -0.63
• LOG S: -4.48
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5