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

• ChemBase编号: 538165
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1[nH]nc(c1)CC)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-3-20-14-21(25-24-20)22(28)27-12-10-23(11-13-27)15-19(16-26(4-2)17-23)18-8-6-5-7-9-18/h5-9,14,19H,3-4,10-13,15-17H2,1-2H3,(H,24,25)
• InChIKey: FRMZIOBZXSSZFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.01286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38874125
• LogD (pH = 7.4): 0.81632495
• Log P: 2.465129
• 摩尔折射率: 114.5649 cm^3
• 极化性: 43.425404 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.27
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4