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

• ChemBase编号: 823469
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C21H27N5O2/c1-16-3-8-22-13-18(16)20(28)25-10-6-21(7-11-25)5-2-19(27)26(14-21)9-4-17-12-23-15-24-17/h3,8,12-13,15H,2,4-7,9-11,14H2,1H3,(H,23,24)
• InChIKey: ILFBVNQWCBBSNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45951137
• LogD (pH = 7.4): 0.3233868
• Log P: 0.37601826
• 摩尔折射率: 106.7208 cm^3
• 极化性: 40.459854 Å^3

Provided by Chembridge

• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.07