{3-cyclopentanecarbonyl-9-[(2-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 722503
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)C2CCCC2)CC(C2(CC1)CCN(Cc1nc([nH]c1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1c[nH]c(n1)C)C(=O)C1CCCC1
• InChI: InChI=1S/C21H34N4O2/c1-16-22-12-19(23-16)14-24-9-6-21(7-10-24)8-11-25(13-18(21)15-26)20(27)17-4-2-3-5-17/h12,17-18,26H,2-11,13-15H2,1H3,(H,22,23)
• InChIKey: YAFIRUBVIRZYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-cyclopentanecarbonyl-9-[(2-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-cyclopentanecarbonyl-9-[(2-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {3-(cyclopentylcarbonyl)-9-[(2-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.43799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3605947
• LogD (pH = 7.4): -0.26385087
• Log P: 0.54692405
• 摩尔折射率: 106.3385 cm^3
• 极化性: 41.381893 Å^3
• 极化表面积: 72.46 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: 2
• Log P: -0.13
• LOG S: -3.13
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4