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

• ChemBase编号: 378282
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OC)ccc1)OC)CC2)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1OC)OC)CC(C)C
• InChI: InChI=1S/C28H37N3O5/c1-20(2)17-31-27(33)30(18-21-9-11-23(34-3)12-10-21)26(32)28(31)13-15-29(16-14-28)19-22-7-6-8-24(35-4)25(22)36-5/h6-12,20H,13-19H2,1-5H3
• InChIKey: XIAAJLZQPOUAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-dimethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,3-dimethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dimethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.93870705
• LogD (pH = 7.4): 2.7090626
• Log P: 3.4723206
• 摩尔折射率: 138.6894 cm^3
• 极化性: 53.902096 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.51
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5