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

• ChemBase编号: 752021
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2CCC3(N(CC(C3)c3ccccc3)C)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-7-20-19(15-23-24-20)21(27)26-12-10-22(11-13-26)14-18(16-25(22)2)17-8-5-4-6-9-17/h4-6,8-9,15,18H,3,7,10-14,16H2,1-2H3,(H,23,24)
• InChIKey: LKUJBLKEDUGDOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4796715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71364385
• LogD (pH = 7.4): 0.4403425
• Log P: 2.56129
• 摩尔折射率: 109.8849 cm^3
• 极化性: 41.580616 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: 2.87
• LOG S: -4.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4