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

• ChemBase编号: 731788
• 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(C1CCNCC1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C1CCNCC1
• InChI: InChI=1S/C20H27F2N3O/c21-16-9-15(10-17(22)11-16)13-25-14-20(12-19(25)26)3-7-24(8-4-20)18-1-5-23-6-2-18/h9-11,18,23H,1-8,12-14H2
• InChIKey: FBXJVRAQRWITDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.412977
• LogD (pH = 7.4): -2.2010496
• Log P: 1.2837793
• 摩尔折射率: 97.751 cm^3
• 极化性: 37.52223 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.81
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3