2-ethyl-8-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 382292
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC3(CN(C(=O)C3)CC)CC1)cc2)CO
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C19H24N4O3/c1-2-22-12-19(10-17(22)25)5-7-23(8-6-19)18(26)13-3-4-14-15(9-13)21-16(11-24)20-14/h3-4,9,24H,2,5-8,10-12H2,1H3,(H,20,21)
• InChIKey: PRBPQSPTQKDYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-{[2-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.693776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3514267
• LogD (pH = 7.4): -0.34024507
• Log P: -0.33990425
• 摩尔折射率: 97.2929 cm^3
• 极化性: 38.11029 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.59
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3