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

• ChemBase编号: 481965
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H21FN4O3/c20-14-3-1-2-4-16(14)27-11-13-9-15(23-22-13)18(26)24-7-5-19(6-8-24)10-17(25)21-12-19/h1-4,9H,5-8,10-12H2,(H,21,25)(H,22,23)
• InChIKey: QEIFRKKMLISJCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8070637
• LogD (pH = 7.4): 0.80619985
• Log P: 0.8070761
• 摩尔折射率: 97.0793 cm^3
• 极化性: 36.33293 Å^3
• 极化表面积: 87.32 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: 2
• Log P: -1.17
• LOG S: -2.23
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4