8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 366228
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H35N3O3/c1-25(2,3)19-27-14-12-26(13-15-27)23(30)28(24(31)29(26)16-17-32-4)18-21-10-7-9-20-8-5-6-11-22(20)21/h5-11H,12-19H2,1-4H3
• InChIKey: NGDQNKSEGUTRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-3-(1-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18967693
• LogD (pH = 7.4): 1.563247
• Log P: 3.5413632
• 摩尔折射率: 126.579 cm^3
• 极化性: 50.48227 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.76
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6