1-benzyl-8-[(4-ethylphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 338443
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)CC)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)CC)Cc1ccccc1
• InChI: InChI=1S/C26H33N3O3/c1-3-21-9-11-23(12-10-21)19-27-15-13-26(14-16-27)24(30)28(17-18-32-2)25(31)29(26)20-22-7-5-4-6-8-22/h4-12H,3,13-20H2,1-2H3
• InChIKey: XEQZSVUTRXNIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(4-ethylphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(4-ethylphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(4-ethylbenzyl)-3-(2-methoxyethyl)-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): 0.53001446
• LogD (pH = 7.4): 2.2082384
• Log P: 3.6120458
• 摩尔折射率: 126.2413 cm^3
• 极化性: 48.800297 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6