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

• ChemBase编号: 551395
• 分子式: C22H29F2N3O2
• 平均质量: 405.4813664
• 单一同位素质量: 405.22278362
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)CN1CCCCC1=O
• InChI: InChI=1S/C22H29F2N3O2/c23-18-6-3-5-17(21(18)24)13-25-10-4-8-22(15-25)9-12-27(16-22)20(29)14-26-11-2-1-7-19(26)28/h3,5-6H,1-2,4,7-16H2
• InChIKey: BLBIULQJCUUGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)piperidin-2-one
• 别名: 1-{2-[7-(2,3-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.473087
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13755485
• LogD (pH = 7.4): 1.4598597
• Log P: 1.7646875
• 摩尔折射率: 107.2828 cm^3
• 极化性: 40.923424 Å^3
• 极化表面积: 43.86 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: 3.01
• LOG S: -1.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4