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

• ChemBase编号: 538111
• 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)n(ncc1)C
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H24N4O4/c1-22-17(7-10-21-22)18(25)23-11-8-20(9-12-23)15-24(19(26)28-20)13-14-27-16-5-3-2-4-6-16/h2-7,10H,8-9,11-15H2,1H3
• InChIKey: VPHIHQWVDANQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-1H-pyrazole-5-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-methylpyrazole-3-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8883695
• LogD (pH = 7.4): 0.8883842
• Log P: 0.8883844
• 摩尔折射率: 113.5294 cm^3
• 极化性: 39.084095 Å^3
• 极化表面积: 76.9 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: 0
• Log P: 0.34
• LOG S: -3.6
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5