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

• ChemBase编号: 726322
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2c(F)cccc2)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)C(=O)c1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-14-17(15(2)28-23-14)12-25-13-21(11-19(25)26)7-9-24(10-8-21)20(27)16-5-3-4-6-18(16)22/h3-6H,7-13H2,1-2H3
• InChIKey: UZYVNSMRBAHQCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(2-fluorobenzoyl)-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): 1.2738221
• LogD (pH = 7.4): 1.2738643
• Log P: 1.2738649
• 摩尔折射率: 103.5031 cm^3
• 极化性: 38.324673 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.41
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3