{3-[(dimethyl-1,2-oxazol-4-yl)methyl]-9-[(1-methyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 409418
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(c(onc1C)C)CN1CC(C2(CC1)CCN(Cc1n(cnc1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cncn1C)Cc1c(C)noc1C
• InChI: InChI=1S/C21H33N5O2/c1-16-20(17(2)28-23-16)13-26-9-6-21(18(11-26)14-27)4-7-25(8-5-21)12-19-10-22-15-24(19)3/h10,15,18,27H,4-9,11-14H2,1-3H3
• InChIKey: FQRHPWAOHRJTHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.8037834
• LogD (pH = 7.4): -2.0854871
• Log P: 0.010186743
• 摩尔折射率: 112.1176 cm^3
• 极化性: 42.319317 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -0.45
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 5