2-cyclopentanecarbonyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 378009
• 分子式: C21H28F2N2O
• 平均质量: 362.4566264
• 单一同位素质量: 362.21696997
• SMILES: N1(C(=O)C2CCCC2)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)C1CCCC1
• InChI: InChI=1S/C21H28F2N2O/c22-18-8-3-7-17(19(18)23)13-24-11-4-9-21(14-24)10-12-25(15-21)20(26)16-5-1-2-6-16/h3,7-8,16H,1-2,4-6,9-15H2
• InChIKey: VJJPYWSGWJQQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentanecarbonyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-cyclopentanecarbonyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(cyclopentylcarbonyl)-7-(2,3-difluorobenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7414129
• LogD (pH = 7.4): 3.3388288
• Log P: 3.6436567
• 摩尔折射率: 98.6875 cm^3
• 极化性: 37.82498 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.42
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3