7-[(4-fluorophenyl)methyl]-2-(4-methyl-1,3-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 835602
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4ccc(F)cc4)CCC3)CC2)c(nco1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ocnc1C
• InChI: InChI=1S/C20H22FN3O3/c1-14-17(27-13-22-14)18(25)24-10-8-20(12-24)7-2-9-23(19(20)26)11-15-3-5-16(21)6-4-15/h3-6,13H,2,7-12H2,1H3
• InChIKey: ALNWOJVMRLOJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(4-methyl-1,3-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(4-methyl-1,3-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0835847
• LogD (pH = 7.4): 1.083585
• Log P: 1.083585
• 摩尔折射率: 97.5501 cm^3
• 极化性: 36.578064 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: 0.84
• LOG S: -3.59
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3