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

• ChemBase编号: 467124
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: CN1CC(CC21CCN(CC2)C(=O)c1[nH]nc(c1)C1CC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-25-15-18(16-5-3-2-4-6-16)14-22(25)9-11-26(12-10-22)21(27)20-13-19(23-24-20)17-7-8-17/h2-6,13,17-18H,7-12,14-15H2,1H3,(H,23,24)
• InChIKey: STJYRJLWFJXKPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.418494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1683844
• LogD (pH = 7.4): -0.062068135
• Log P: 1.6076314
• 摩尔折射率: 107.9337 cm^3
• 极化性: 40.85108 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: 1.78
• LOG S: -3.38
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3