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

• ChemBase编号: 744576
• 分子式: C16H20F2N2O
• 平均质量: 294.3396064
• 单一同位素质量: 294.15436971
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O/c1-19-6-4-16(5-7-19)9-15(21)20(11-16)10-12-2-3-13(17)14(18)8-12/h2-3,8H,4-7,9-11H2,1H3
• InChIKey: PINAAKZYIMMUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.5103507
• LogD (pH = 7.4): 0.12479314
• Log P: 1.6400211
• 摩尔折射率: 77.5946 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: 1.96
• LOG S: -3.02
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2