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

• ChemBase编号: 447311
• 分子式: C27H35N3O6
• 平均质量: 497.5833
• 单一同位素质量: 497.25258586
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)O)OC)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)OC)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H35N3O6/c1-34-16-4-13-30-26(33)29(19-20-5-8-22(35-2)9-6-20)25(32)27(30)11-14-28(15-12-27)18-21-7-10-23(31)24(17-21)36-3/h5-10,17,31H,4,11-16,18-19H2,1-3H3
• InChIKey: INRVDWYXTUXPMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.938254
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.54987574
• LogD (pH = 7.4): 1.2228765
• Log P: 1.9813796
• 摩尔折射率: 136.3718 cm^3
• 极化性: 52.699463 Å^3
• 极化表面积: 91.78 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: 7
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.6
• 极化表面积: 91.78 Å^2
• 可自由旋转的化学键: 7