7-[(2,3-difluorophenyl)methyl]-2-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 483836
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)c1cc(n(n1)C)C
• InChI: InChI=1S/C21H26F2N4O/c1-15-11-18(24-25(15)2)20(28)27-10-8-21(14-27)7-4-9-26(13-21)12-16-5-3-6-17(22)19(16)23/h3,5-6,11H,4,7-10,12-14H2,1-2H3
• InChIKey: DDRZTHQRMBWIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(1,5-dimethylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-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): 1.0118804
• LogD (pH = 7.4): 2.5733826
• Log P: 2.8421693
• 摩尔折射率: 116.4379 cm^3
• 极化性: 39.1056 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3