3-ethyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 699290
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)OC)O)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1O)CCC(C)C
• InChI: InChI=1S/C22H33N3O4/c1-5-24-20(27)22(25(21(24)28)11-8-16(2)3)9-12-23(13-10-22)15-17-14-18(29-4)6-7-19(17)26/h6-7,14,16,26H,5,8-13,15H2,1-4H3
• InChIKey: IYELZZGXIWHQBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-(2-hydroxy-5-methoxybenzyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.538486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68830955
• LogD (pH = 7.4): 0.9127308
• Log P: 1.8706945
• 摩尔折射率: 112.5579 cm^3
• 极化性: 43.56711 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.61
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4