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

• ChemBase编号: 533566
• 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(CC2)C1CNCCC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C20H27F2N3O/c21-17-4-3-15(10-18(17)22)13-25-14-20(11-19(25)26)5-8-24(9-6-20)16-2-1-7-23-12-16/h3-4,10,16,23H,1-2,5-9,11-14H2
• InChIKey: GFKICQLFGHACMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(piperidin-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(piperidin-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(3-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): -2.8592155
• LogD (pH = 7.4): -0.84024227
• Log P: 1.7411822
• 摩尔折射率: 97.5302 cm^3
• 极化性: 37.52012 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: 2.04
• LOG S: -3.59
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3