N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 667971
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1(C(C(=O)NC(Cc2ccc(F)cc2)(C)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NC(Cc1ccc(cc1)F)(C)C)CCNCC2
• InChI: InChI=1S/C20H30FN3O/c1-19(2,12-15-4-6-16(21)7-5-15)23-18(25)17-13-20(14-24(17)3)8-10-22-11-9-20/h4-7,17,22H,8-14H2,1-3H3,(H,23,25)
• InChIKey: FPHSGANDHCWIJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.904853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.8816817
• LogD (pH = 7.4): -1.6433936
• Log P: 2.1586573
• 摩尔折射率: 98.8188 cm^3
• 极化性: 38.562138 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.4
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4