2-benzyl-8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 670950
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(onc1C)C)CN1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H27N3O2/c1-16-19(17(2)26-22-16)14-23-10-8-21(9-11-23)12-20(25)24(15-21)13-18-6-4-3-5-7-18/h3-7H,8-15H2,1-2H3
• InChIKey: IZIUKZDKDMYHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(3,5-dimethylisoxazol-4-yl)methyl]-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): -0.9854222
• LogD (pH = 7.4): 0.78305674
• Log P: 1.7745672
• 摩尔折射率: 102.9576 cm^3
• 极化性: 39.116432 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.16
• LOG S: -3.62
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4