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

• ChemBase编号: 523960
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H35N3O4/c1-21-5-7-22(8-6-21)19-28-16-13-27(14-17-28)25(31)29(26(32)30(27)15-4-18-33-2)20-23-9-11-24(34-3)12-10-23/h5-12H,4,13-20H2,1-3H3
• InChIKey: AUAYIDMFUDEGTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.009498269
• LogD (pH = 7.4): 1.6702111
• Log P: 3.0697656
• 摩尔折射率: 132.9689 cm^3
• 极化性: 51.317738 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.72
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7