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

• ChemBase编号: 555796
• 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(c1ncccc1F)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)c1ncccc1F
• InChI: InChI=1S/C20H20F3N3O/c21-15-8-14(9-16(22)10-15)12-26-13-20(11-18(26)27)3-6-25(7-4-20)19-17(23)2-1-5-24-19/h1-2,5,8-10H,3-4,6-7,11-13H2
• InChIKey: XQIGQQVXMRBPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(3-fluoropyridin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(3-fluoropyridin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(3-fluoro-2-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): 3.0335097
• LogD (pH = 7.4): 3.0504084
• Log P: 3.0506284
• 摩尔折射率: 96.4661 cm^3
• 极化性: 35.59301 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: 2.93
• LOG S: -4.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3