2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 641038
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cn1ccc(=O)cc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=c1ccn(cc1)CC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H27N5O3/c27-18-4-9-24(10-5-18)13-20(29)25-8-1-6-21(14-25)7-2-19(28)26(15-21)11-3-17-12-22-16-23-17/h4-5,9-10,12,16H,1-3,6-8,11,13-15H2,(H,22,23)
• InChIKey: OHKKKXDCOUXWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(4-oxopyridin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(4-oxopyridin-1(4H)-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0488898
• LogD (pH = 7.4): -0.31187493
• Log P: -0.25986907
• 摩尔折射率: 109.364 cm^3
• 极化性: 41.283596 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -0.44
• LOG S: -3.03
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 5