2-methyl-7-(3-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 764168
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(C(=O)N2CC3(CN(CC3)C)CCC2)[nH]nc(c1)C
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C14H22N4O/c1-11-8-12(16-15-11)13(19)18-6-3-4-14(10-18)5-7-17(2)9-14/h8H,3-7,9-10H2,1-2H3,(H,15,16)
• InChIKey: LFCFVGZVEXKVNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.906496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0311558
• LogD (pH = 7.4): -1.4434435
• Log P: -0.18806484
• 摩尔折射率: 75.8678 cm^3
• 极化性: 28.38728 Å^3
• 极化表面积: 52.23 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: 1
• Log P: -0.28
• LOG S: -2.19
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1