2-{8-[(4-hydroxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 344000
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O4/c25-21(30)17-27-22(31)24(28(23(27)32)13-10-18-4-2-1-3-5-18)11-14-26(15-12-24)16-19-6-8-20(29)9-7-19/h1-9,29H,10-17H2,(H2,25,30)
• InChIKey: XVGXMUMCUZAPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(4-hydroxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(4-hydroxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-(4-hydroxybenzyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.534424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5027875
• LogD (pH = 7.4): 0.24778299
• Log P: 1.1213746
• 摩尔折射率: 120.1983 cm^3
• 极化性: 46.33028 Å^3
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.66
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 7