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

• ChemBase编号: 490157
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2ccc(F)cc2)CC3)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H26FN3O2/c1-15-19(16(2)27-23-15)13-25-14-21(11-20(25)26)7-9-24(10-8-21)12-17-3-5-18(22)6-4-17/h3-6H,7-14H2,1-2H3
• InChIKey: UYXGLYSPDWESFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-(4-fluorobenzyl)-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): -0.80110544
• LogD (pH = 7.4): 0.9706586
• Log P: 1.9172692
• 摩尔折射率: 103.174 cm^3
• 极化性: 38.793655 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: 2.21
• LOG S: -3.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4