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

• ChemBase编号: 856169
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CCC(C)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC(C)C
• InChI: InChI=1S/C24H37N3O3/c1-18(2)9-12-27-23(29)26(16-19(3)4)22(28)24(27)10-13-25(14-11-24)17-20-7-6-8-21(15-20)30-5/h6-8,15,18-19H,9-14,16-17H2,1-5H3
• InChIKey: LKKNXCORUABFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-(3-methoxybenzyl)-1-(3-methylbutyl)-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): 0.81845486
• LogD (pH = 7.4): 2.573587
• Log P: 3.674108
• 摩尔折射率: 119.5726 cm^3
• 极化性: 46.63478 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: 4.19
• LOG S: -3.77
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5