4-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 710429
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CCOC2(C1)CNCCOC2)C
• InChI: InChI=1S/C20H25FN4O3/c1-14-18(15(2)25(23-14)17-5-3-16(21)4-6-17)19(26)24-8-10-28-20(12-24)11-22-7-9-27-13-20/h3-6,22H,7-13H2,1-2H3
• InChIKey: LKAXOKGSAQSGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0121727
• LogD (pH = 7.4): -0.5208584
• Log P: 1.0128217
• 摩尔折射率: 103.6823 cm^3
• 极化性: 39.653366 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.82
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2