8-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 534491
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H19FN4O3/c1-22-11-18(26-17(22)25)5-7-23(8-6-18)16(24)14-10-20-21-15(14)12-3-2-4-13(19)9-12/h2-4,9-10H,5-8,11H2,1H3,(H,20,21)
• InChIKey: BOBLDDPQXMVZJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.555778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3764087
• LogD (pH = 7.4): 1.3761339
• Log P: 1.3764353
• 摩尔折射率: 92.8643 cm^3
• 极化性: 35.811302 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2