N-[3-(4-fluorophenyl)phenyl]-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide

• ChemBase编号: 629710
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: C(=O)(N1CC2(CN(CC2)C)CC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: CN1CCC2(C1)CCN(C2)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O/c1-24-11-9-21(14-24)10-12-25(15-21)20(26)23-19-4-2-3-17(13-19)16-5-7-18(22)8-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)
• InChIKey: ARNHWAONLCUMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
• 别名: N-(4'-fluorobiphenyl-3-yl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.278053
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.04200039
• LogD (pH = 7.4): 1.6573087
• Log P: 3.2179036
• 摩尔折射率: 102.9243 cm^3
• 极化性: 39.898518 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2