2-methyl-9-(3-methyl-1H-pyrazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 339173
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C(C3)c3ccccc3)C)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-12-18(23-22-15)20(27)25-10-8-21(9-11-25)13-17(19(26)24(2)14-21)16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: FEVSQRIKABBAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(3-methyl-1H-pyrazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(5-methyl-2H-pyrazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.847749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1879433
• LogD (pH = 7.4): 1.1866168
• Log P: 1.1881272
• 摩尔折射率: 104.9178 cm^3
• 极化性: 39.50226 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.4
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2