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

• ChemBase编号: 321562
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)O)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)O)OC)Cc1ccccc1
• InChI: InChI=1S/C26H33N3O5/c1-33-16-6-13-29-25(32)28(19-20-7-4-3-5-8-20)24(31)26(29)11-14-27(15-12-26)18-21-9-10-23(34-2)22(30)17-21/h3-5,7-10,17,30H,6,11-16,18-19H2,1-2H3
• InChIKey: ZOVNKIIRKUDYDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.859439
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14976285
• LogD (pH = 7.4): 1.6036545
• Log P: 2.1583388
• 摩尔折射率: 129.9086 cm^3
• 极化性: 50.169384 Å^3
• 极化表面积: 82.55 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: 1
• Log P: 2.15
• LOG S: -3.59
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 7