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

• ChemBase编号: 527208
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: N1(C(=O)CC2(C1)CCN(c1c(F)cncc1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)c1ccncc1F
• InChI: InChI=1S/C20H20F3N3O/c21-15-2-1-14(9-16(15)22)12-26-13-20(10-19(26)27)4-7-25(8-5-20)18-3-6-24-11-17(18)23/h1-3,6,9,11H,4-5,7-8,10,12-13H2
• InChIKey: VUMFSVXDSNRZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(3-fluoropyridin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(3-fluoropyridin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(3-fluoro-4-pyridinyl)-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): 1.7766663
• LogD (pH = 7.4): 2.421297
• Log P: 2.4561708
• 摩尔折射率: 96.1526 cm^3
• 极化性: 35.58679 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3