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

• ChemBase编号: 333267
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncc1)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Cc1nccc(c1)N1CCC2(CC1)CN(C(=O)C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H23F2N3O/c1-15-8-19(2-5-24-15)25-6-3-21(4-7-25)12-20(27)26(14-21)13-16-9-17(22)11-18(23)10-16/h2,5,8-11H,3-4,6-7,12-14H2,1H3
• InChIKey: SEKCHONUAMQQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(2-methylpyridin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(2-methylpyridin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(2-methyl-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): 0.9968573
• LogD (pH = 7.4): 1.189652
• Log P: 2.444839
• 摩尔折射率: 100.5277 cm^3
• 极化性: 37.597485 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: 2.97
• LOG S: -4.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3