2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 638912
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(c([nH]nc1C)C)CN1CC2(CC1)CCNCC2
• Canonical SMILES: Cc1[nH]nc(c1CN1CCC2(C1)CCNCC2)C
• InChI: InChI=1S/C14H24N4/c1-11-13(12(2)17-16-11)9-18-8-5-14(10-18)3-6-15-7-4-14/h15H,3-10H2,1-2H3,(H,16,17)
• InChIKey: XBBUFGPTEWYXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 15.047318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -6.028488
• LogD (pH = 7.4): -4.1890955
• Log P: 0.558585
• 摩尔折射率: 75.6702 cm^3
• 极化性: 28.829454 Å^3
• 极化表面积: 43.95 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: 1.17
• LOG S: -1.0
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2