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

• ChemBase编号: 688804
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)Cc1ccccc1)C
• Canonical SMILES: CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O2/c1-26-17-20(21-10-6-7-11-22(21)26)18-28-14-12-25(13-15-28)23(30)27(2)24(31)29(25)16-19-8-4-3-5-9-19/h3-11,17H,12-16,18H2,1-2H3
• InChIKey: PLIAVTJTZTWPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-methyl-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2788606
• LogD (pH = 7.4): 1.1898439
• Log P: 3.0234692
• 摩尔折射率: 121.5388 cm^3
• 极化性: 47.798912 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.59
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4