2-[2-(1H-imidazol-4-yl)ethyl]-9-(6-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 440940
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1nc(ccc1)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-3-2-4-18(24-16)20(28)25-11-8-21(9-12-25)7-5-19(27)26(14-21)10-6-17-13-22-15-23-17/h2-4,13,15H,5-12,14H2,1H3,(H,22,23)
• InChIKey: NOLORIGQCOSCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(6-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(6-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(6-methylpyridin-2-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): -0.40929124
• LogD (pH = 7.4): 0.3278104
• Log P: 0.37981737
• 摩尔折射率: 105.8991 cm^3
• 极化性: 40.46585 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.32
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4