8-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 456627
• 分子式: C14H21ClN4O
• 平均质量: 296.79574
• 单一同位素质量: 296.14038899
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C14H21ClN4O/c1-17-6-3-14(10-17)4-7-19(8-5-14)13(20)12-11(15)9-18(2)16-12/h9H,3-8,10H2,1-2H3
• InChIKey: NDUJLAXYAQJOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(4-chloro-1-methylpyrazole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 8-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-2-methyl-2,8-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): -2.2927907
• LogD (pH = 7.4): -0.97439384
• Log P: 1.0808681
• 摩尔折射率: 91.2016 cm^3
• 极化性: 30.332445 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: 0.63
• LOG S: -1.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1