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

• ChemBase编号: 379997
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(c[nH]1)C)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1[nH]cc(n1)C)CCC(C)C
• InChI: InChI=1S/C25H35N5O3/c1-18(2)8-11-30-24(32)29(16-20-6-5-7-21(14-20)33-4)23(31)25(30)9-12-28(13-10-25)17-22-26-15-19(3)27-22/h5-7,14-15,18H,8-13,16-17H2,1-4H3,(H,26,27)
• InChIKey: QEWQAGCQOCHDKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73927414
• LogD (pH = 7.4): 2.0875578
• Log P: 2.2403445
• 摩尔折射率: 127.3143 cm^3
• 极化性: 49.28945 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.6
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6