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

• ChemBase编号: 367235
• 分子式: C28H41N5O3
• 平均质量: 495.65684
• 单一同位素质量: 495.3209402
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc([nH]c1)CCCC)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H41N5O3/c1-5-6-10-25-29-18-23(30-25)20-31-15-12-28(13-16-31)26(34)32(27(35)33(28)14-11-21(2)3)19-22-8-7-9-24(17-22)36-4/h7-9,17-18,21H,5-6,10-16,19-20H2,1-4H3,(H,29,30)
• InChIKey: SLKJUSDEYMOSTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9447501
• LogD (pH = 7.4): 3.4784675
• Log P: 3.8300178
• 摩尔折射率: 141.1432 cm^3
• 极化性: 54.8068 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.85
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7