7-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 511065
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CCC2(C1)CN(C(=O)O2)C)C
• InChI: InChI=1S/C19H21FN4O3/c1-12-16(13(2)24(21-12)15-6-4-14(20)5-7-15)17(25)23-9-8-19(11-23)10-22(3)18(26)27-19/h4-7H,8-11H2,1-3H3
• InChIKey: DDRDQKKMINITHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3957711
• LogD (pH = 7.4): 1.3959633
• Log P: 1.3959658
• 摩尔折射率: 97.6502 cm^3
• 极化性: 36.836475 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.24
• LOG S: -2.97
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2