2-cyclopentyl-1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one

• ChemBase编号: 326217
• 分子式: C22H30F2N2O
• 平均质量: 376.4832064
• 单一同位素质量: 376.23262003
• SMILES: N1(C(=O)CC2CCCC2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)CC1CCCC1
• InChI: InChI=1S/C22H30F2N2O/c23-19-7-6-18(12-20(19)24)14-25-10-3-8-22(15-25)9-11-26(16-22)21(27)13-17-4-1-2-5-17/h6-7,12,17H,1-5,8-11,13-16H2
• InChIKey: XSNFJFSKIQOVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethanone
• 别名: 2-(cyclopentylacetyl)-7-(3,4-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): 1.7584269
• LogD (pH = 7.4): 3.4281394
• Log P: 3.8322582
• 摩尔折射率: 103.2626 cm^3
• 极化性: 39.66052 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.35
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4