2-[1-(3,4-difluorophenyl)piperidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 412330
• 分子式: C20H27F2N3O
• 平均质量: 363.4446864
• 单一同位素质量: 363.21221894
• SMILES: C12(C(=O)N(CCC2)C)CN(C2CCN(c3cc(c(cc3)F)F)CC2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C1CCN(CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H27F2N3O/c1-23-9-2-7-20(19(23)26)8-12-25(14-20)15-5-10-24(11-6-15)16-3-4-17(21)18(22)13-16/h3-4,13,15H,2,5-12,14H2,1H3
• InChIKey: LVXVVJOSCZMMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,4-difluorophenyl)piperidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-(3,4-difluorophenyl)piperidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[1-(3,4-difluorophenyl)piperidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1371884
• LogD (pH = 7.4): -0.50117165
• Log P: 2.3454087
• 摩尔折射率: 98.9834 cm^3
• 极化性: 37.150608 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2