8-{[3-(4-chlorophenoxy)phenyl]methyl}-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 640421
• 分子式: C23H26ClN3O3
• 平均质量: 427.92384
• 单一同位素质量: 427.16626939
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Oc2ccc(Cl)cc2)ccc1)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H26ClN3O3/c1-3-27-22(29)25(2)21(28)23(27)11-13-26(14-12-23)16-17-5-4-6-20(15-17)30-19-9-7-18(24)8-10-19/h4-10,15H,3,11-14,16H2,1-2H3
• InChIKey: ARZRFAJIFZPTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(4-chlorophenoxy)phenyl]methyl}-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[3-(4-chlorophenoxy)phenyl]methyl}-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(4-chlorophenoxy)benzyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• LogD (pH = 5.5): 0.6459688
• LogD (pH = 7.4): 2.410966
• Log P: 3.437698
• 摩尔折射率: 116.7372 cm^3
• 极化性: 45.262356 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 4.17
• LOG S: -4.4
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0