7-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 563911
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C16H17N5O3/c1-20-5-2-3-12(20)10-7-11(19-18-10)14(23)21-6-4-16(9-21)8-13(22)17-15(16)24/h2-3,5,7H,4,6,8-9H2,1H3,(H,18,19)(H,17,22,24)
• InChIKey: PHZOXSSUDQIYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 9.278123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37821904
• LogD (pH = 7.4): -0.38372985
• Log P: -0.37813762
• 摩尔折射率: 85.9306 cm^3
• 极化性: 33.14304 Å^3
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.43
• LOG S: -2.65
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 2