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

• ChemBase编号: 555743
• 分子式: C18H21F5N2O
• 平均质量: 376.364156
• 单一同位素质量: 376.1574044
• SMILES: N1(C(=O)CC(F)(F)F)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)CC(F)(F)F
• InChI: InChI=1S/C18H21F5N2O/c19-14-4-1-3-13(16(14)20)10-24-7-2-5-17(11-24)6-8-25(12-17)15(26)9-18(21,22)23/h1,3-4H,2,5-12H2
• InChIKey: JYZYFSHQKLQRNY-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}-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3,3,3-trifluoropropan-1-one
• 别名: 7-(2,3-difluorobenzyl)-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.865542
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1374416
• LogD (pH = 7.4): 2.7347095
• Log P: 3.039686
• 摩尔折射率: 87.6457 cm^3
• 极化性: 32.493866 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: 3.29
• LOG S: -3.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3