3-benzyl-8-{[4-(dimethylamino)phenyl]methyl}-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 439548
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N(C)C)cc1)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: CN(c1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C31H36N4O2/c1-32(2)28-15-13-27(14-16-28)23-33-21-18-31(19-22-33)29(36)34(24-26-11-7-4-8-12-26)30(37)35(31)20-17-25-9-5-3-6-10-25/h3-16H,17-24H2,1-2H3
• InChIKey: KFKNMUIBAQUPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-{[4-(dimethylamino)phenyl]methyl}-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-{[4-(dimethylamino)phenyl]methyl}-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[4-(dimethylamino)benzyl]-1-(2-phenylethyl)-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): 1.711452
• LogD (pH = 7.4): 3.4015434
• Log P: 4.8222094
• 摩尔折射率: 149.3518 cm^3
• 极化性: 57.097176 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 4.86
• LOG S: -6.18
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7