8-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 563825
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c29-21-14-23(17-25-21)8-12-27(13-9-23)15-19-16-28(20-4-2-1-3-5-20)26-22(19)18-6-10-24-11-7-18/h1-7,10-11,16H,8-9,12-15,17H2,(H,25,29)
• InChIKey: QYKIHZCDHCCRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.401938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0680327
• LogD (pH = 7.4): 0.6048682
• Log P: 2.032163
• 摩尔折射率: 113.2341 cm^3
• 极化性: 45.34733 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4