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

• ChemBase编号: 731757
• 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)Cc1cc(O)ccc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CC(=O)N
• InChI: InChI=1S/C24H28N4O4/c25-21(30)17-27-22(31)24(28(23(27)32)12-9-18-5-2-1-3-6-18)10-13-26(14-11-24)16-19-7-4-8-20(29)15-19/h1-8,15,29H,9-14,16-17H2,(H2,25,30)
• InChIKey: FJTVSTBKCJYTPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(3-hydroxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(3-hydroxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-(3-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: 9.453719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2922364
• LogD (pH = 7.4): 0.47641337
• Log P: 1.1452113
• 摩尔折射率: 120.1983 cm^3
• 极化性: 46.330315 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