{3-[(1-methyl-1H-imidazol-5-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 667612
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(n(cnc1)C)CN1CC(C2(CCN(CC2)C2CCOCC2)CC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCOCC1)Cc1cncn1C
• InChI: InChI=1S/C20H34N4O2/c1-22-16-21-12-19(22)14-23-7-4-20(17(13-23)15-25)5-8-24(9-6-20)18-2-10-26-11-3-18/h12,16-18,25H,2-11,13-15H2,1H3
• InChIKey: WIYUQMVJMPZANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(1-methyl-1H-imidazol-5-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [3-[(1-methyl-1H-imidazol-5-yl)methyl]-9-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.3122463
• LogD (pH = 7.4): -3.1024709
• Log P: -0.44857717
• 摩尔折射率: 104.7973 cm^3
• 极化性: 40.54439 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.67
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4