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

• ChemBase编号: 786826
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H24F2N2O2/c1-2-3-17(24)22-6-4-19(5-7-22)11-18(25)23(13-19)12-14-8-15(20)10-16(21)9-14/h8-10H,2-7,11-13H2,1H3
• InChIKey: FZMMEGUPGCZWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-butanoyl-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-butanoyl-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-butyryl-2-(3,5-difluorobenzyl)-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): 2.0120196
• LogD (pH = 7.4): 2.0120199
• Log P: 2.0120199
• 摩尔折射率: 91.0937 cm^3
• 极化性: 34.621304 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4