7-[(3,4-difluorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 555561
• 分子式: C16H20F2N2O
• 平均质量: 294.3396064
• 单一同位素质量: 294.15436971
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(CC1)C
• Canonical SMILES: CN1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O/c1-19-8-6-16(11-19)5-2-7-20(15(16)21)10-12-3-4-13(17)14(18)9-12/h3-4,9H,2,5-8,10-11H2,1H3
• InChIKey: ISODPSCKQJFEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2687845
• LogD (pH = 7.4): -0.115710124
• Log P: 2.1519556
• 摩尔折射率: 77.6464 cm^3
• 极化性: 29.378752 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2