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

• ChemBase编号: 698255
• 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)n(ncc1)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1ccnn1C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-25-16-19(18-7-5-4-6-8-18)15-22(17-25)10-13-26(14-11-22)21(27)20-9-12-23-24(20)2/h4-9,12,19H,3,10-11,13-17H2,1-2H3
• InChIKey: XRJFJPJWUSRUCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0973943
• LogD (pH = 7.4): 0.10708868
• Log P: 2.3111277
• 摩尔折射率: 120.5625 cm^3
• 极化性: 41.58198 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.55
• LOG S: -3.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3