1-[1-(hydroxymethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 647668
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)C)CC(C2(CC1)CCN(Cc1ncc[nH]1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ncc[nH]1)C(=O)C
• InChI: InChI=1S/C16H26N4O2/c1-13(22)20-9-4-16(14(10-20)12-21)2-7-19(8-3-16)11-15-17-5-6-18-15/h5-6,14,21H,2-4,7-12H2,1H3,(H,17,18)
• InChIKey: PCWPHEBJVWOWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• 别名: [3-acetyl-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.617799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5927162
• LogD (pH = 7.4): -1.8218198
• Log P: -1.2533797
• 摩尔折射率: 85.1458 cm^3
• 极化性: 32.98983 Å^3
• 极化表面积: 72.46 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: -0.92
• LOG S: -1.96
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3