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

• ChemBase编号: 769834
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-25-15-19(18-7-5-4-6-8-18)14-22(16-25)9-11-26(12-10-22)21(27)20-13-17(2)23-24-20/h4-8,13,19H,3,9-12,14-16H2,1-2H3,(H,23,24)
• InChIKey: SEBIIKYGXICQIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.051077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0893852
• LogD (pH = 7.4): 0.11565368
• Log P: 1.7998812
• 摩尔折射率: 109.938 cm^3
• 极化性: 41.582516 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.72
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3