8-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 758116
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-4-26-20(14-17(2)23-26)21(27)25-12-10-22(11-13-25)15-19(16-24(22)3)18-8-6-5-7-9-18/h5-9,14,19H,4,10-13,15-16H2,1-3H3
• InChIKey: PNBZOWQQAWJXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4679278
• LogD (pH = 7.4): -0.36068338
• Log P: 1.9624267
• 摩尔折射率: 120.4991 cm^3
• 极化性: 41.50085 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: 1.57
• LOG S: -3.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3