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

• ChemBase编号: 332919
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H28N4O/c1-16(2,3)14-10-13(18-19-14)11-21-9-7-17(12-21)6-5-8-20(4)15(17)22/h10H,5-9,11-12H2,1-4H3,(H,18,19)
• InChIKey: YLGZAKJJCGHXKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8546165
• LogD (pH = 7.4): 0.9179909
• Log P: 1.7172649
• 摩尔折射率: 88.9222 cm^3
• 极化性: 34.111683 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.84
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3