9-(2-hydroxybutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 430493
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(O)CC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1)O
• InChI: InChI=1S/C18H28N4O3/c1-2-15(23)17(25)21-9-6-18(7-10-21)5-3-16(24)22(12-18)8-4-14-11-19-13-20-14/h11,13,15,23H,2-10,12H2,1H3,(H,19,20)
• InChIKey: WDXQHXACCNXLMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.838707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2888873
• LogD (pH = 7.4): -0.5518731
• Log P: -0.49986655
• 摩尔折射率: 93.8861 cm^3
• 极化性: 36.383408 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.9
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5