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

• ChemBase编号: 529604
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)(N1CC2(CN(CC2)C)CC1)Nc1ccc(Oc2ccc(F)cc2)cc1
• Canonical SMILES: CN1CCC2(C1)CCN(C2)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-24-12-10-21(14-24)11-13-25(15-21)20(26)23-17-4-8-19(9-5-17)27-18-6-2-16(22)3-7-18/h2-9H,10-15H2,1H3,(H,23,26)
• InChIKey: PDMVDEFSIVSMRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.886581
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.10493795
• LogD (pH = 7.4): 1.5103706
• Log P: 3.0709655
• 摩尔折射率: 104.0289 cm^3
• 极化性: 39.28649 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.6
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3