8-{[4-(4-chlorophenoxy)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 758838
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: N1C(=O)CC2(C1)CCN(Cc1ccc(Oc3ccc(Cl)cc3)cc1)CC2
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C21H23ClN2O2/c22-17-3-7-19(8-4-17)26-18-5-1-16(2-6-18)14-24-11-9-21(10-12-24)13-20(25)23-15-21/h1-8H,9-15H2,(H,23,25)
• InChIKey: IDEOIBOKJYCUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(4-chlorophenoxy)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[4-(4-chlorophenoxy)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(4-chlorophenoxy)benzyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.530394
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.25653282
• LogD (pH = 7.4): 1.97966
• Log P: 3.2352731
• 摩尔折射率: 103.3107 cm^3
• 极化性: 40.358734 Å^3
• 极化表面积: 41.57 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: 3.26
• LOG S: -4.69
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4