8-[(4-ethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 318508
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OCC)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC2(CC1)N(CCc1ccc(cc1)OC)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C28H37N3O4/c1-5-35-25-12-8-23(9-13-25)20-29-18-15-28(16-19-29)26(32)31(21(2)3)27(33)30(28)17-14-22-6-10-24(34-4)11-7-22/h6-13,21H,5,14-20H2,1-4H3
• InChIKey: CWDSSKLHAMPOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-ethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-ethoxyphenyl)methyl]-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-ethoxybenzyl)-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95372814
• LogD (pH = 7.4): 2.7097507
• Log P: 3.8045409
• 摩尔折射率: 137.153 cm^3
• 极化性: 53.221245 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.94
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5