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

• ChemBase编号: 767736
• 分子式: C24H31N3O6
• 平均质量: 457.51944
• 单一同位素质量: 457.22128573
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CO)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)CO)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H31N3O6/c1-31-13-12-27-23(30)26(15-18-4-3-5-19(14-18)32-2)22(29)24(27)8-10-25(11-9-24)16-20-6-7-21(17-28)33-20/h3-7,14,28H,8-13,15-17H2,1-2H3
• InChIKey: BXVOVWRMCZZKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(hydroxymethyl)-2-furyl]methyl}-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.726012
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8713555
• LogD (pH = 7.4): -0.098373085
• Log P: 0.7092824
• 摩尔折射率: 122.1466 cm^3
• 极化性: 47.088333 Å^3
• 极化表面积: 95.69 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: 7
• 质子供体: 1
• Log P: 0.88
• LOG S: -3.01
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7