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

• ChemBase编号: 557355
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C26H30N4O3/c1-27-17-20(22-6-4-5-7-23(22)27)18-29-14-12-26(13-15-29)24(31)30(25(32)28(26)2)16-19-8-10-21(33-3)11-9-19/h4-11,17H,12-16,18H2,1-3H3
• InChIKey: SZAJBDIRWWXGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4456733
• LogD (pH = 7.4): 1.0077468
• Log P: 2.865798
• 摩尔折射率: 128.002 cm^3
• 极化性: 50.30252 Å^3
• 极化表面积: 58.02 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: 2.97
• LOG S: -4.4
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 4