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

• ChemBase编号: 366890
• 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(Cc1c(c(OC)ccc1)O)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1O)OC)Cc1ccccc1
• InChI: InChI=1S/C26H33N3O5/c1-33-17-7-14-29-25(32)28(18-20-8-4-3-5-9-20)24(31)26(29)12-15-27(16-13-26)19-21-10-6-11-22(34-2)23(21)30/h3-6,8-11,30H,7,12-19H2,1-2H3
• InChIKey: WFLMJXKHSZKJGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.597149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93445456
• LogD (pH = 7.4): 0.6561841
• Log P: 1.6599586
• 摩尔折射率: 129.9086 cm^3
• 极化性: 50.169613 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: 2.1
• LOG S: -4.23
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 7