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

• ChemBase编号: 514250
• 分子式: C30H38N4O3
• 平均质量: 502.64772
• 单一同位素质量: 502.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)CC(C)C
• InChI: InChI=1S/C30H38N4O3/c1-22(2)19-33-28(35)30(34(29(33)36)16-13-23-9-11-25(37-4)12-10-23)14-17-32(18-15-30)21-24-20-31(3)27-8-6-5-7-26(24)27/h5-12,20,22H,13-19,21H2,1-4H3
• InChIKey: ROWXBHDCHHBFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methylindol-3-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-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): 1.1020769
• LogD (pH = 7.4): 2.5797849
• Log P: 4.398762
• 摩尔折射率: 146.5012 cm^3
• 极化性: 57.680702 Å^3
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.81
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 6