8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 407805
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-17(2,3)15-9-13(19-20-15)11-22-7-5-18(6-8-22)10-14(16(23)24)21(4)12-18/h9,14H,5-8,10-12H2,1-4H3,(H,19,20)(H,23,24)
• InChIKey: LAEUMOWSNNDJOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6875674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2737753
• LogD (pH = 7.4): -1.5203445
• Log P: -0.934856
• 摩尔折射率: 95.0748 cm^3
• 极化性: 36.786495 Å^3
• 极化表面积: 72.46 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -4.91
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4