8-(4-methyl-1H-imidazole-5-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 353213
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCc3ccccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H24N4O3/c1-15-17(22-14-21-15)18(25)23-11-8-20(9-12-23)13-24(19(26)27-20)10-7-16-5-3-2-4-6-16/h2-6,14H,7-13H2,1H3,(H,21,22)
• InChIKey: SUYXLWJDTGDBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-1H-imidazole-5-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-methyl-3H-imidazole-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.923751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7110928
• LogD (pH = 7.4): 0.84039783
• Log P: 0.8425092
• 摩尔折射率: 100.9877 cm^3
• 极化性: 38.386425 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.5
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4