2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 573709
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2cnc(cc2)C)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-3-4-17(11-23-16)20(28)26-9-2-7-21(14-26)8-5-19(27)25(13-21)10-6-18-12-22-15-24-18/h3-4,11-12,15H,2,5-10,13-14H2,1H3,(H,22,24)
• InChIKey: CZVVUWDZQHTFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(6-methylpyridin-3-yl)carbonyl]-2,8-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): -0.6678488
• LogD (pH = 7.4): 0.09749433
• Log P: 0.14987451
• 摩尔折射率: 106.1171 cm^3
• 极化性: 40.46077 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: -0.13
• LOG S: -3.18
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4