8-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 777758
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O3/c1-22-11-18(26-17(22)25)6-8-23(9-7-18)16(24)15-10-14(20-21-15)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3,(H,20,21)
• InChIKey: JYDPHNJOQPDBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.403756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2963632
• LogD (pH = 7.4): 1.292257
• Log P: 1.2964363
• 摩尔折射率: 92.7418 cm^3
• 极化性: 35.808506 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: 0.42
• LOG S: -2.17
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2