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

• ChemBase编号: 771606
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc(cc1)n1cccn1)CCN(CC2)C(=O)C
• InChI: InChI=1S/C21H26N4O3/c1-16(26)23-11-7-21(8-12-23)13-19(20(27)28)24(15-21)14-17-3-5-18(6-4-17)25-10-2-9-22-25/h2-6,9-10,19H,7-8,11-15H2,1H3,(H,27,28)
• InChIKey: QDSMTHQXFWQVDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1974679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4214766
• LogD (pH = 7.4): -1.4222248
• Log P: -1.421432
• 摩尔折射率: 105.9991 cm^3
• 极化性: 41.291225 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 1.01
• LOG S: -4.92
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4