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

• ChemBase编号: 386299
• 分子式: C20H27F2N3O
• 平均质量: 363.4446864
• 单一同位素质量: 363.21221894
• SMILES: N1(C(=O)CC2(C1)CCN(C1CCN(c3cc(c(cc3)F)F)CC1)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C1CCN(CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H27F2N3O/c1-23-14-20(13-19(23)26)6-10-25(11-7-20)15-4-8-24(9-5-15)16-2-3-17(21)18(22)12-16/h2-3,12,15H,4-11,13-14H2,1H3
• InChIKey: ZTTTWXSXPODIAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5490366
• LogD (pH = 7.4): -0.255848
• Log P: 1.8334744
• 摩尔折射率: 98.9316 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: 2.68
• LOG S: -4.14
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2