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

• ChemBase编号: 694861
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nn(cc1)C)C(=O)N1CCC2(OC(=O)N(C2)CCc2ccccc2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC2(CC1)CN(C(=O)O2)CCc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-22-11-8-17(21-22)18(25)23-13-9-20(10-14-23)15-24(19(26)27-20)12-7-16-5-3-2-4-6-16/h2-6,8,11H,7,9-10,12-15H2,1H3
• InChIKey: SGGVMRDDQQKRLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7233169
• LogD (pH = 7.4): 1.7233183
• Log P: 1.7233183
• 摩尔折射率: 112.0953 cm^3
• 极化性: 38.378963 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4