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

• ChemBase编号: 638168
• 分子式: C25H32ClN3O4
• 平均质量: 473.99228
• 单一同位素质量: 473.2081342
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)c1ccccc1Cl)CC(C)C
• InChI: InChI=1S/C25H32ClN3O4/c1-18(2)16-28-23(30)25(29(24(28)31)14-15-32-3)10-12-27(13-11-25)17-19-8-9-22(33-19)20-6-4-5-7-21(20)26/h4-9,18H,10-17H2,1-3H3
• InChIKey: NWRIBUOPHZAIJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45296064
• LogD (pH = 7.4): 2.1845984
• Log P: 3.4054036
• 摩尔折射率: 127.9401 cm^3
• 极化性: 50.82681 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.97
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6