8-[(2,5-dimethylphenyl)methyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 366624
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: N1(C2(CCN(Cc3c(ccc(c3)C)C)CC2)CCC1=O)OCc1c(F)cccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N2OCc1ccccc1F)C
• InChI: InChI=1S/C24H29FN2O2/c1-18-7-8-19(2)21(15-18)16-26-13-11-24(12-14-26)10-9-23(28)27(24)29-17-20-5-3-4-6-22(20)25/h3-8,15H,9-14,16-17H2,1-2H3
• InChIKey: GAHSYXCNGPQEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,5-dimethylphenyl)methyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2,5-dimethylphenyl)methyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,5-dimethylbenzyl)-1-[(2-fluorobenzyl)oxy]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1589172
• LogD (pH = 7.4): 2.7481954
• Log P: 4.3642354
• 摩尔折射率: 113.3695 cm^3
• 极化性: 43.477726 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5