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

• ChemBase编号: 570442
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CO)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C28H31N3O4/c32-21-25-12-11-24(35-25)20-29-17-14-28(15-18-29)26(33)30(19-23-9-5-2-6-10-23)27(34)31(28)16-13-22-7-3-1-4-8-22/h1-12,32H,13-21H2
• InChIKey: NASKYSJPZAEFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-{[5-(hydroxymethyl)-2-furyl]methyl}-1-(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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34642476
• LogD (pH = 7.4): 2.1194072
• Log P: 2.9270635
• 摩尔折射率: 134.0075 cm^3
• 极化性: 51.575787 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.9
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 8