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

• ChemBase编号: 472744
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: N1(C(=O)Cc2cnccc2)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)Cc1cccnc1
• InChI: InChI=1S/C22H25F2N3O/c23-19-6-1-5-18(21(19)24)14-26-10-3-7-22(15-26)8-11-27(16-22)20(28)12-17-4-2-9-25-13-17/h1-2,4-6,9,13H,3,7-8,10-12,14-16H2
• InChIKey: ANYKGFBJSVAGMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethanone
• 别名: 7-(2,3-difluorobenzyl)-2-(3-pyridinylacetyl)-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): 0.6081139
• LogD (pH = 7.4): 2.2854156
• Log P: 2.5913904
• 摩尔折射率: 104.6513 cm^3
• 极化性: 39.879547 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4