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

• ChemBase编号: 662051
• 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)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)CCC(C)C
• InChI: InChI=1S/C30H38N4O3/c1-22(2)12-15-34-29(36)33(19-23-8-7-9-25(18-23)37-4)28(35)30(34)13-16-32(17-14-30)21-24-20-31(3)27-11-6-5-10-26(24)27/h5-11,18,20,22H,12-17,19,21H2,1-4H3
• InChIKey: QTGITLFDUURMID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.99
• 极化表面积: 58.02 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1800306
• LogD (pH = 7.4): 2.6577387
• Log P: 4.476716
• 摩尔折射率: 146.4242 cm^3
• 极化性: 57.67856 Å^3
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 8