8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 820990
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-16(2,3)13-8-11(19-20-13)10-21-6-4-17(5-7-21)12(15(23)24)9-14(22)18-17/h8,12H,4-7,9-10H2,1-3H3,(H,18,22)(H,19,20)(H,23,24)
• InChIKey: PMTJWNZDNPAPFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5427868
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3395479
• LogD (pH = 7.4): -2.7166748
• Log P: -2.3413382
• 摩尔折射率: 90.0057 cm^3
• 极化性: 34.66682 Å^3
• 极化表面积: 98.32 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: 3
• Log P: 0.05
• LOG S: -2.99
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4