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

• ChemBase编号: 515327
• 分子式: C27H28ClN3O4
• 平均质量: 493.98192
• 单一同位素质量: 493.17683407
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C27H28ClN3O4/c1-29-26(33)31(17-19-7-9-20(34-2)10-8-19)25(32)27(29)13-15-30(16-14-27)18-21-11-12-24(35-21)22-5-3-4-6-23(22)28/h3-12H,13-18H2,1-2H3
• InChIKey: IIZKBICBGHQEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(2-chlorophenyl)-2-furyl]methyl}-3-(4-methoxybenzyl)-1-methyl-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): 0.7995567
• LogD (pH = 7.4): 2.5238488
• Log P: 3.7748778
• 摩尔折射率: 134.2282 cm^3
• 极化性: 53.0302 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.21
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5