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

• ChemBase编号: 762228
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCOc3ccccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H24N4O4/c1-15-17(22-14-21-15)18(25)23-9-7-20(8-10-23)13-24(19(26)28-20)11-12-27-16-5-3-2-4-6-16/h2-6,14H,7-13H2,1H3,(H,21,22)
• InChIKey: YNMSHRCATUOWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-1H-imidazole-5-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-methyl-3H-imidazole-4-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-(2-phenoxyethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3420081
• LogD (pH = 7.4): 0.47131312
• Log P: 0.4734245
• 摩尔折射率: 102.1723 cm^3
• 极化性: 39.09389 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.39
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5