8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 475234
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C21H24ClN3O3/c1-3-25-20(27)23(2)19(26)21(25)10-12-24(13-11-21)14-15-8-9-18(28-15)16-6-4-5-7-17(16)22/h4-9H,3,10-14H2,1-2H3
• InChIKey: BJRLYYGBKQLRSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(2-chlorophenyl)-2-furyl]methyl}-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38756004
• LogD (pH = 7.4): 1.3440775
• Log P: 2.5648837
• 摩尔折射率: 107.901 cm^3
• 极化性: 42.76636 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.94
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3