2-(1-methyl-1H-pyrazole-5-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 562078
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCc4ccccc4)CCC3)CC2)n(ncc1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccnn1C)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-23-18(8-12-22-23)19(26)25-15-11-21(16-25)10-5-13-24(20(21)27)14-9-17-6-3-2-4-7-17/h2-4,6-8,12H,5,9-11,13-16H2,1H3
• InChIKey: FEIJUFKRBGPJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazole-5-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-methylpyrazole-3-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5841275
• LogD (pH = 7.4): 1.5841426
• Log P: 1.5841428
• 摩尔折射率: 115.6912 cm^3
• 极化性: 39.50329 Å^3
• 极化表面积: 58.44 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: 1.34
• LOG S: -4.1
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4