2-(5-methyl-1H-pyrazole-3-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 498468
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC2(C(=O)N(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC21CCN(C2)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C22H28N4O2/c1-17-15-19(24-23-17)20(27)26-14-11-22(16-26)10-6-13-25(21(22)28)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,15H,5-6,9-14,16H2,1H3,(H,23,24)
• InChIKey: LGCCKPCISKAGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazole-3-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-methyl-1H-pyrazole-3-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.90068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5704381
• LogD (pH = 7.4): 2.570312
• Log P: 2.570446
• 摩尔折射率: 109.9764 cm^3
• 极化性: 41.34718 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.38
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5