4-({7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenol

• ChemBase编号: 551528
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: N1(CC2(CN(Cc3ccc(F)cc3)CCC2)CC1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O/c23-20-6-2-18(3-7-20)14-24-12-1-10-22(16-24)11-13-25(17-22)15-19-4-8-21(26)9-5-19/h2-9,26H,1,10-17H2
• InChIKey: OGLFNYJOAIICTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenol
• IUPAC传统名: 4-({7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenol
• 别名: 4-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.799692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.889402
• LogD (pH = 7.4): 1.8293358
• Log P: 3.3168793
• 摩尔折射率: 104.1922 cm^3
• 极化性: 40.18537 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 4.29
• LOG S: -2.88
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4