1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 855824
• 分子式: C22H28F2N4O
• 平均质量: 402.4807264
• 单一同位素质量: 402.22311798
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H28F2N4O/c1-16-11-17(2)28(25-16)13-20(29)27-10-8-22(15-27)7-4-9-26(14-22)12-18-5-3-6-19(23)21(18)24/h3,5-6,11H,4,7-10,12-15H2,1-2H3
• InChIKey: NGKRMGFTOMBPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 7-(2,3-difluorobenzyl)-2-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50332993
• LogD (pH = 7.4): 2.10323
• Log P: 2.4080894
• 摩尔折射率: 120.2298 cm^3
• 极化性: 41.13664 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.27
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4