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

• ChemBase编号: 319760
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nc[nH]1)C)CC2)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1[nH]cnc1C)CCc1ccccc1)C
• InChI: InChI=1S/C23H31N5O2/c1-17(2)28-21(29)23(27(22(28)30)12-9-19-7-5-4-6-8-19)10-13-26(14-11-23)15-20-18(3)24-16-25-20/h4-8,16-17H,9-15H2,1-3H3,(H,24,25)
• InChIKey: NLZNXJQSXXSTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-[(5-methyl-3H-imidazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-phenylethyl)-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): -0.8242724
• LogD (pH = 7.4): 1.0518944
• Log P: 1.6959766
• 摩尔折射率: 116.9018 cm^3
• 极化性: 44.92726 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.6
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5