8-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 828566
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C19H22N4O2/c1-22-16(14-5-3-2-4-6-14)11-15(21-22)18(25)23-9-7-19(8-10-23)12-17(24)20-13-19/h2-6,11H,7-10,12-13H2,1H3,(H,20,24)
• InChIKey: FUJIRAZRMDDCMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.080776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8684724
• LogD (pH = 7.4): 0.86847365
• Log P: 0.8684737
• 摩尔折射率: 106.1393 cm^3
• 极化性: 37.162155 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.13
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2