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

• ChemBase编号: 473951
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(CC)C)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC(CC)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H37N3O4/c1-5-19(2)17-25-14-11-24(12-15-25)22(28)26(23(29)27(24)13-6-16-30-3)18-20-7-9-21(31-4)10-8-20/h7-10,19H,5-6,11-18H2,1-4H3
• InChIKey: HRKSLDLEESYOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(2-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(2-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-(2-methylbutyl)-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): -0.9054
• LogD (pH = 7.4): 0.22232123
• Log P: 2.520743
• 摩尔折射率: 121.6603 cm^3
• 极化性: 47.332523 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.14
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7