4-{8-[3-(1H-imidazol-1-yl)butanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}butanoic acid

• ChemBase编号: 334647
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC(n1cncc1)C)CC2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1CC2(OC1=O)CCN(CC2)C(=O)CC(n1cncc1)C
• InChI: InChI=1S/C18H26N4O5/c1-14(22-10-6-19-13-22)11-15(23)20-8-4-18(5-9-20)12-21(17(26)27-18)7-2-3-16(24)25/h6,10,13-14H,2-5,7-9,11-12H2,1H3,(H,24,25)
• InChIKey: KQPBHEPZUZJILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-[3-(1H-imidazol-1-yl)butanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}butanoic acid
• IUPAC传统名: 4-{8-[3-(imidazol-1-yl)butanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}butanoic acid
• 别名: 4-{8-[3-(1H-imidazol-1-yl)butanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}butanoic acid

理论计算性质

JChem

• Acid pKa: 4.3234925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3357046
• LogD (pH = 7.4): -2.055942
• Log P: -1.393619
• 摩尔折射率: 95.5334 cm^3
• 极化性: 37.065823 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.46
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 7