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

• ChemBase编号: 730735
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nnc(o1)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)Cc1nnc(o1)C
• InChI: InChI=1S/C19H22F2N4O2/c1-13-22-23-17(27-13)11-24-6-4-19(5-7-24)9-18(26)25(12-19)10-14-2-3-15(20)16(21)8-14/h2-3,8H,4-7,9-12H2,1H3
• InChIKey: UCTVSTONJHNWEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0084137
• LogD (pH = 7.4): 0.3839795
• Log P: 0.54216516
• 摩尔折射率: 96.9005 cm^3
• 极化性: 35.938057 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4