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

• ChemBase编号: 346047
• 分子式: C21H29F2N3O2
• 平均质量: 393.4706664
• 单一同位素质量: 393.22278362
• SMILES: N1(C(=O)CCN2OCCC2)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)CCN1CCCO1
• InChI: InChI=1S/C21H29F2N3O2/c22-18-5-1-4-17(20(18)23)14-24-9-2-7-21(15-24)8-12-25(16-21)19(27)6-11-26-10-3-13-28-26/h1,4-5H,2-3,6-16H2
• InChIKey: HWSWJCAIINOADS-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-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 7-(2,3-difluorobenzyl)-2-[3-(2-isoxazolidinyl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29767433
• LogD (pH = 7.4): 1.2999041
• Log P: 1.6047342
• 摩尔折射率: 104.0633 cm^3
• 极化性: 40.07762 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.28
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5