7-[(4-fluorophenyl)methyl]-2-(1-phenyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 341508
• 分子式: C25H27FN4O
• 平均质量: 418.5064832
• 单一同位素质量: 418.21688972
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H27FN4O/c26-22-9-7-20(8-10-22)16-28-13-4-11-25(18-28)12-14-29(19-25)24(31)21-15-27-30(17-21)23-5-2-1-3-6-23/h1-3,5-10,15,17H,4,11-14,16,18-19H2
• InChIKey: NCDBJRCABRETPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(1-phenyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1582823
• LogD (pH = 7.4): 2.9322157
• Log P: 3.7720141
• 摩尔折射率: 120.9021 cm^3
• 极化性: 46.126026 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 4.24
• LOG S: -5.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4