2-[(3,4-difluorophenyl)methyl]-8-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 357135
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: N1(C(=O)CC2(C1)CCN(CC1OC(=O)NC1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1NCC(O1)CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H23F2N3O3/c20-15-2-1-13(7-16(15)21)10-24-12-19(8-17(24)25)3-5-23(6-4-19)11-14-9-22-18(26)27-14/h1-2,7,14H,3-6,8-12H2,(H,22,26)
• InChIKey: KDZXOJYIBQTLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• LOG S: -3.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.61

JChem

• 摩尔折射率: 94.313 cm^3
• 极化性: 36.181538 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.099688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7265496
• LogD (pH = 7.4): 0.020167379
• Log P: 1.1694171