7-[(3,4-difluorophenyl)methyl]-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 383597
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(CC1)CCCn1nccc1
• Canonical SMILES: Fc1cc(ccc1F)CN1CCCC2(C1=O)CCN(C2)CCCn1cccn1
• InChI: InChI=1S/C21H26F2N4O/c22-18-5-4-17(14-19(18)23)15-26-10-1-6-21(20(26)28)7-13-25(16-21)9-3-12-27-11-2-8-24-27/h2,4-5,8,11,14H,1,3,6-7,9-10,12-13,15-16H2
• InChIKey: VPGUIHHZRAOVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[3-(pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0315567
• LogD (pH = 7.4): -0.25628674
• Log P: 2.4414961
• 摩尔折射率: 115.5042 cm^3
• 极化性: 39.381084 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6