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

• ChemBase编号: 326916
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)OC)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)OC)OC)Cc1ccccc1
• InChI: InChI=1S/C27H35N3O5/c1-33-17-7-14-30-26(32)29(20-21-8-5-4-6-9-21)25(31)27(30)12-15-28(16-13-27)19-22-10-11-23(34-2)24(18-22)35-3/h4-6,8-11,18H,7,12-17,19-20H2,1-3H3
• InChIKey: YGHBXFDGRXFNJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.23778196
• LogD (pH = 7.4): 1.5363524
• Log P: 2.3986728
• 摩尔折射率: 134.3909 cm^3
• 极化性: 52.07925 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.02
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7