7-(2,2-dimethylpropyl)-2-[(4-fluoro-2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 515987
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(Cc2c(cc(cc2)F)OC)CC1
• Canonical SMILES: COc1cc(F)ccc1CN1CCC2(C1)CCCN(C2=O)CC(C)(C)C
• InChI: InChI=1S/C21H31FN2O2/c1-20(2,3)14-24-10-5-8-21(19(24)25)9-11-23(15-21)13-16-6-7-17(22)12-18(16)26-4/h6-7,12H,5,8-11,13-15H2,1-4H3
• InChIKey: XLDVZZRMPUUHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-[(4-fluoro-2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-[(4-fluoro-2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-(4-fluoro-2-methoxybenzyl)-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): 0.51061493
• LogD (pH = 7.4): 2.238874
• Log P: 3.4738863
• 摩尔折射率: 102.0355 cm^3
• 极化性: 39.55571 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: 3.91
• LOG S: -2.72
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4