2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 835719
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC3(CC2)CNCCC3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C21H28N4O/c1-16-12-17(2)25(23-16)13-18-4-6-19(7-5-18)20(26)24-11-9-21(15-24)8-3-10-22-14-21/h4-7,12,22H,3,8-11,13-15H2,1-2H3
• InChIKey: YENALTVNFMQLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-2,7-diazaspiro[4.5]decane
• 别名: 2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.307895
• LogD (pH = 7.4): -0.69036245
• Log P: 1.9192373
• 摩尔折射率: 115.6739 cm^3
• 极化性: 39.645668 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3