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

• ChemBase编号: 356100
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)CC)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: CCc1ccc(cc1)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C28H37N3O3/c1-5-22-6-8-23(9-7-22)19-29-16-14-28(15-17-29)26(32)30(27(33)31(28)18-21(2)3)20-24-10-12-25(34-4)13-11-24/h6-13,21H,5,14-20H2,1-4H3
• InChIKey: QSJSCJCKTZJSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-ethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-ethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-ethylbenzyl)-1-isobutyl-3-(4-methoxybenzyl)-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): 1.6734133
• LogD (pH = 7.4): 3.3568132
• Log P: 4.745653
• 摩尔折射率: 135.4052 cm^3
• 极化性: 52.46864 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: 5.0
• LOG S: -4.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5