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

• ChemBase编号: 542379
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)NC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C26H31N5O4/c1-19(32)28-22-9-7-21(8-10-22)17-29-15-12-26(13-16-29)24(34)30(18-23(27)33)25(35)31(26)14-11-20-5-3-2-4-6-20/h2-10H,11-18H2,1H3,(H2,27,33)(H,28,32)
• InChIKey: QMEIWOKGEMKCTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(4-acetamidophenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(4-acetamidophenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-[4-(acetylamino)benzyl]-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: 14.338552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.028775
• LogD (pH = 7.4): -0.28989196
• Log P: 0.89844346
• 摩尔折射率: 133.0804 cm^3
• 极化性: 50.608826 Å^3
• 极化表面积: 116.05 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: 2
• Log P: 1.27
• LOG S: -3.38
• 极化表面积: 116.05 Å^2
• 可自由旋转的化学键: 8