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

• ChemBase编号: 443851
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CO)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)CO)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O5/c1-31-16-15-27-23(30)26(12-9-19-5-3-2-4-6-19)22(29)24(27)10-13-25(14-11-24)17-20-7-8-21(18-28)32-20/h2-8,28H,9-18H2,1H3
• InChIKey: UDFCZCXVHTZCTQ-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-(2-phenylethyl)-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-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(hydroxymethyl)-2-furyl]methyl}-1-(2-methoxyethyl)-3-(2-phenylethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4250232
• LogD (pH = 7.4): 0.34795928
• Log P: 1.1556149
• 摩尔折射率: 120.4384 cm^3
• 极化性: 46.387794 Å^3
• 极化表面积: 86.46 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.71
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 8