2-[(3,5-difluorophenyl)methyl]-8-(1-methylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 339644
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1(CC1)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H24F2N2O2/c1-19(2-3-19)18(26)23-6-4-20(5-7-23)11-17(25)24(13-20)12-14-8-15(21)10-16(22)9-14/h8-10H,2-7,11-13H2,1H3
• InChIKey: GDAOCKWXZYKARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(1-methylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(1-methylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-[(1-methylcyclopropyl)carbonyl]-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): 2.202725
• LogD (pH = 7.4): 2.202726
• Log P: 2.202726
• 摩尔折射率: 93.766 cm^3
• 极化性: 35.737595 Å^3
• 极化表面积: 40.62 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: 2.4
• LOG S: -3.89
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3