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

• ChemBase编号: 410915
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: n1(nc(cc1)C)CC(=O)N1CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)Cn1ccc(n1)C
• InChI: InChI=1S/C21H26F2N4O/c1-16-6-10-27(24-16)13-19(28)26-11-8-21(15-26)7-3-9-25(14-21)12-17-4-2-5-18(22)20(17)23/h2,4-6,10H,3,7-9,11-15H2,1H3
• InChIKey: QKOGLYZJZJUXNS-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-methyl-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-methylpyrazol-1-yl)ethanone
• 别名: 7-(2,3-difluorobenzyl)-2-[(3-methyl-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): 0.30540022
• LogD (pH = 7.4): 1.9036893
• Log P: 2.2085283
• 摩尔折射率: 115.0801 cm^3
• 极化性: 39.380245 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: 3.0
• LOG S: -3.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4