7-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-2-methyl-2,7-diazaspiro[4.5]decane

• ChemBase编号: 563926
• 分子式: C14H21ClN4O
• 平均质量: 296.79574
• 单一同位素质量: 296.14038899
• SMILES: c1(C(=O)N2CC3(CN(CC3)C)CCC2)n(ncc1Cl)C
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C14H21ClN4O/c1-17-7-5-14(9-17)4-3-6-19(10-14)13(20)12-11(15)8-16-18(12)2/h8H,3-7,9-10H2,1-2H3
• InChIKey: NHBOWBFIWGZKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-2-methyl-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(4-chloro-2-methylpyrazole-3-carbonyl)-2-methyl-2,7-diazaspiro[4.5]decane
• 别名: 7-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-methyl-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4214432
• LogD (pH = 7.4): -0.8202462
• Log P: 0.7709264
• 摩尔折射率: 91.2971 cm^3
• 极化性: 30.332413 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1