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

• ChemBase编号: 765761
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)C
• InChI: InChI=1S/C23H27N3O3/c1-24-22(28)26(17-19-8-10-20(29-2)11-9-19)21(27)23(24)12-14-25(15-13-23)16-18-6-4-3-5-7-18/h3-11H,12-17H2,1-2H3
• InChIKey: CTKPGHJBWAJUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzyl-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-benzyl-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-benzyl-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): -0.5730215
• LogD (pH = 7.4): 1.0851825
• Log P: 2.54336
• 摩尔折射率: 112.0188 cm^3
• 极化性: 43.335457 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4