2-acetyl-8-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 622435
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cn(nc1)CC=C)CC2)C(=O)C
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-3-6-21-12-15(10-19-21)11-20-7-4-18(5-8-20)9-16(17(24)25)22(13-18)14(2)23/h3,10,12,16H,1,4-9,11,13H2,2H3,(H,24,25)
• InChIKey: UHBSTAMZWYYBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(1-allyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4982102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3492365
• LogD (pH = 7.4): -2.3837888
• Log P: -2.3479073
• 摩尔折射率: 105.7035 cm^3
• 极化性: 36.330738 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.86
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5