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

• ChemBase编号: 516329
• 分子式: C32H34N4O2
• 平均质量: 506.63796
• 单一同位素质量: 506.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: Cn1cc(c2c1cccc2)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C32H34N4O2/c1-33-23-27(28-14-8-9-15-29(28)33)24-34-20-17-32(18-21-34)30(37)35(22-26-12-6-3-7-13-26)31(38)36(32)19-16-25-10-4-2-5-11-25/h2-15,23H,16-22,24H2,1H3
• InChIKey: HSLQJGOFVDRLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(1-methylindol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-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): 1.7399181
• LogD (pH = 7.4): 3.217626
• Log P: 5.0366035
• 摩尔折射率: 150.9064 cm^3
• 极化性: 59.267735 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.15
• LOG S: -6.87
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 7