2-(1-methyl-1H-pyrazole-5-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 612939
• 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(Cc4cc(ccc4)C)CCC3)CC2)n(ncc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccnn1C
• InChI: InChI=1S/C21H26N4O2/c1-16-5-3-6-17(13-16)14-24-11-4-8-21(20(24)27)9-12-25(15-21)19(26)18-7-10-22-23(18)2/h3,5-7,10,13H,4,8-9,11-12,14-15H2,1-2H3
• InChIKey: BHCWTQRYNTUZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazole-5-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 1.808888
• LogD (pH = 7.4): 1.8089027
• Log P: 1.808903
• 摩尔折射率: 115.9774 cm^3
• 极化性: 39.42486 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -4.18
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3