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

• ChemBase编号: 416063
• 分子式: C23H30F2N2O
• 平均质量: 388.4939064
• 单一同位素质量: 388.23262003
• SMILES: N1(C(=O)CC2=CCCCC2)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)CC1=CCCCC1
• InChI: InChI=1S/C23H30F2N2O/c24-20-9-4-8-19(22(20)25)15-26-12-5-10-23(16-26)11-13-27(17-23)21(28)14-18-6-2-1-3-7-18/h4,6,8-9H,1-3,5,7,10-17H2
• InChIKey: BVWUGHPMQRNYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethanone
• 别名: 2-(1-cyclohexen-1-ylacetyl)-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): 1.9690038
• LogD (pH = 7.4): 3.5664194
• Log P: 3.8712473
• 摩尔折射率: 108.7136 cm^3
• 极化性: 41.251877 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: 4.37
• LOG S: -4.53
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4