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

• ChemBase编号: 691851
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c([nH]1)cccc3)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c([nH]1)cccc2)CCC(C)C
• InChI: InChI=1S/C28H35N5O3/c1-20(2)11-14-33-27(35)32(18-21-7-6-8-22(17-21)36-3)26(34)28(33)12-15-31(16-13-28)19-25-29-23-9-4-5-10-24(23)30-25/h4-10,17,20H,11-16,18-19H2,1-3H3,(H,29,30)
• InChIKey: ZTLUVVGVDZXENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-1,3-benzodiazol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-1,3-benzodiazol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-benzimidazol-2-ylmethyl)-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: 11.480454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.773598
• LogD (pH = 7.4): 3.2839882
• Log P: 3.5137026
• 摩尔折射率: 138.6785 cm^3
• 极化性: 55.021587 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: 3.92
• LOG S: -5.29
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6