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

• ChemBase编号: 532722
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(F)cc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)F)CCc1ccccc1
• InChI: InChI=1S/C24H27FN4O3/c25-20-8-6-19(7-9-20)16-27-14-11-24(12-15-27)22(31)28(17-21(26)30)23(32)29(24)13-10-18-4-2-1-3-5-18/h1-9H,10-17H2,(H2,26,30)
• InChIKey: LINOSXOIRKORRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(4-fluorophenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(4-fluorophenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-(4-fluorobenzyl)-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: 15.768034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8019928
• LogD (pH = 7.4): 0.97177005
• Log P: 1.803435
• 摩尔折射率: 118.4338 cm^3
• 极化性: 45.39672 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.23
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 7