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

• ChemBase编号: 434879
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C30H36N4O2/c1-21(2)18-33-29(36)34(25-16-22-8-4-5-9-23(22)17-25)28(35)30(33)12-14-32(15-13-30)20-24-19-31(3)27-11-7-6-10-26(24)27/h4-11,19,21,25H,12-18,20H2,1-3H3
• InChIKey: JUNDBYJZXRQJBR-UHFFFAOYSA-N

名称和登记号

名称

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

• 极化性: 56.28772 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3594038
• LogD (pH = 7.4): 2.8371117
• Log P: 4.6560893
• 摩尔折射率: 143.0178 cm^3

Provided by Chembridge

• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -6.74