1-(2-methoxyethyl)-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 630776
• 分子式: C25H33N3O6
• 平均质量: 471.54602
• 单一同位素质量: 471.23693579
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)COC)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)COC)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H33N3O6/c1-31-14-13-28-24(30)27(16-19-5-4-6-20(15-19)33-3)23(29)25(28)9-11-26(12-10-25)17-21-7-8-22(34-21)18-32-2/h4-8,15H,9-14,16-18H2,1-3H3
• InChIKey: MZEXSBRKYUZURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-{[5-(methoxymethyl)-2-furyl]methyl}-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): -1.227921
• LogD (pH = 7.4): 0.54504925
• Log P: 1.3524089
• 摩尔折射率: 126.8978 cm^3
• 极化性: 48.992725 Å^3
• 极化表面积: 84.69 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: 0
• Log P: 1.7
• LOG S: -2.48
• 极化表面积: 84.69 Å^2
• 可自由旋转的化学键: 7