3-(2,3-dihydro-1H-inden-2-yl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 666498
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nc[nH]1)C)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cnc1C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H33N5O2/c1-17(2)14-29-24(32)30(21-12-19-6-4-5-7-20(19)13-21)23(31)25(29)8-10-28(11-9-25)15-22-18(3)26-16-27-22/h4-7,16-17,21H,8-15H2,1-3H3,(H,26,27)
• InChIKey: WGCGXFWBXWZFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(4-methyl-1H-imidazol-5-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-[(5-methyl-3H-imidazol-4-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-[(4-methyl-1H-imidazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25369662
• LogD (pH = 7.4): 1.6224703
• Log P: 2.2665524
• 摩尔折射率: 124.4584 cm^3
• 极化性: 47.87855 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.1
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4