8-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 380548
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-4-19-16(2)20(24-23-19)21(27)26-12-10-22(11-13-26)14-18(15-25(22)3)17-8-6-5-7-9-17/h5-9,18H,4,10-15H2,1-3H3,(H,23,24)
• InChIKey: FVHAETJRIVIAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.716758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7390319
• LogD (pH = 7.4): 0.3438168
• Log P: 2.595395
• 摩尔折射率: 110.2026 cm^3
• 极化性: 41.50448 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: 2.18
• LOG S: -3.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3