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

• ChemBase编号: 794992
• 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(cc1)c1cc(Cl)ccc1)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(o1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C27H28ClN3O4/c1-29-26(33)31(17-19-6-8-22(34-2)9-7-19)25(32)27(29)12-14-30(15-13-27)18-23-10-11-24(35-23)20-4-3-5-21(28)16-20/h3-11,16H,12-15,17-18H2,1-2H3
• InChIKey: XNCWPYNUZPXSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(3-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-(3-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-(3-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): 0.7805659
• LogD (pH = 7.4): 2.4981563
• Log P: 3.7748778
• 摩尔折射率: 134.2282 cm^3
• 极化性: 53.01627 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: 4.5
• LOG S: -5.76
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5