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

• ChemBase编号: 845128
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)O)CC(C)C
• InChI: InChI=1S/C21H31N3O4/c1-16(2)14-23-19(26)21(24(20(23)27)12-13-28-3)8-10-22(11-9-21)15-17-4-6-18(25)7-5-17/h4-7,16,25H,8-15H2,1-3H3
• InChIKey: SFTDSIPIFRWWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-hydroxybenzyl)-3-isobutyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.534424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9896342
• LogD (pH = 7.4): 0.7609364
• Log P: 1.6345274
• 摩尔折射率: 107.7116 cm^3
• 极化性: 41.74632 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: 1.89
• LOG S: -2.77
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5