8-(1-benzofuran-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 745148
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc3c(c1)cccc3)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C25H27N3O4/c1-26-24(30)28(16-18-7-9-20(31-2)10-8-18)23(29)25(26)11-13-27(14-12-25)17-21-15-19-5-3-4-6-22(19)32-21/h3-10,15H,11-14,16-17H2,1-2H3
• InChIKey: BQXLXYXUAPRNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzofuran-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-benzofuran-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-benzofuran-2-ylmethyl)-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): -0.4598385
• LogD (pH = 7.4): 1.2182277
• Log P: 2.6224844
• 摩尔折射率: 120.7374 cm^3
• 极化性: 47.711052 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.01
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4