2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-propyl-1,2-oxazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 365963
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H29N5O3/c1-2-3-17-12-18(24-29-17)20(28)25-10-7-21(8-11-25)6-4-19(27)26(14-21)9-5-16-13-22-15-23-16/h12-13,15H,2-11,14H2,1H3,(H,22,23)
• InChIKey: IFSHPSQQAAXVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-propyl-1,2-oxazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-propyl-1,2-oxazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(5-propylisoxazol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2082967
• LogD (pH = 7.4): 0.94531155
• Log P: 0.99731743
• 摩尔折射率: 109.1812 cm^3
• 极化性: 41.07308 Å^3
• 极化表面积: 95.33 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: -0.17
• LOG S: -3.27
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 6