8-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 484587
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(no1)C1CCCCC1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1onc(c1)C1CCCCC1)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)14-25-16-22(13-21(25)26)8-10-24(11-9-22)15-19-12-20(23-27-19)18-6-4-3-5-7-18/h12,17-18H,3-11,13-16H2,1-2H3
• InChIKey: LTXQQOFPERAYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-cyclohexyl-5-isoxazolyl)methyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7540355
• LogD (pH = 7.4): 2.5047677
• Log P: 3.1283393
• 摩尔折射率: 108.0192 cm^3
• 极化性: 41.765205 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.93
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5