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

• ChemBase编号: 825239
• 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)[nH]nc(c1)C
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H24N4O3/c1-15-13-17(22-21-15)18(25)23-11-8-20(9-12-23)14-24(19(26)27-20)10-7-16-5-3-2-4-6-16/h2-6,13H,7-12,14H2,1H3,(H,21,22)
• InChIKey: QRMMELWHFJQRLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methyl-1H-pyrazole-5-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-methyl-2H-pyrazole-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-methyl-1H-pyrazol-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: 9.847609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2649796
• LogD (pH = 7.4): 1.2636523
• Log P: 1.2651632
• 摩尔折射率: 101.7203 cm^3
• 极化性: 38.377037 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: 1.23
• LOG S: -2.94
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4