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

• ChemBase编号: 414398
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-17-14-19(23-22-17)20(26)25-13-10-21(16-25)9-5-11-24(15-21)12-8-18-6-3-2-4-7-18/h2-4,6-7,14H,5,8-13,15-16H2,1H3,(H,22,23)
• InChIKey: XTWKKJGKCZJJFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.910362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5485562
• LogD (pH = 7.4): 0.9672497
• Log P: 2.6140213
• 摩尔折射率: 105.5441 cm^3
• 极化性: 39.744522 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.56
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4