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

• ChemBase编号: 468762
• 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(Cc1c(c(OC)ccc1)O)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1O)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H35N3O6/c1-34-17-5-14-30-26(33)29(18-20-8-10-22(35-2)11-9-20)25(32)27(30)12-15-28(16-13-27)19-21-6-4-7-23(36-3)24(21)31/h4,6-11,31H,5,12-19H2,1-3H3
• InChIKey: ZXWKYRXDAQGNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-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-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-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: 8.597149
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0921258
• LogD (pH = 7.4): 0.49851283
• Log P: 1.5022873
• 摩尔折射率: 136.3718 cm^3
• 极化性: 52.69969 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: 2.02
• LOG S: -4.08
• 极化表面积: 91.78 Å^2
• 可自由旋转的化学键: 7