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

• ChemBase编号: 541498
• 分子式: C13H19ClN4O
• 平均质量: 282.76916
• 单一同位素质量: 282.12473893
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H19ClN4O/c1-9-11(14)10(17-16-9)7-18-6-4-13(8-18)3-2-5-15-12(13)19/h2-8H2,1H3,(H,15,19)(H,16,17)
• InChIKey: AJZQANRAGGWGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.274683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6020076
• LogD (pH = 7.4): 0.110052064
• Log P: 0.6024755
• 摩尔折射率: 75.2781 cm^3
• 极化性: 28.690353 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.32
• LOG S: -2.85
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2