2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 465690
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H26N4O2/c1-15-13-16(2)25(22-15)18-7-5-17(6-8-18)19(26)24-12-10-21(14-24)9-4-11-23(3)20(21)27/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: LHVIKIFZSHMXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-7-methyl-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): 1.6385823
• LogD (pH = 7.4): 1.6398807
• Log P: 1.6398972
• 摩尔折射率: 105.6456 cm^3
• 极化性: 40.086082 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.0
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2