2-cyclopropyl-8-{[4-(difluoromethoxy)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 594549
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(OC(F)F)cc1)CCC2)C1CC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1)F
• InChI: InChI=1S/C20H26F2N2O2/c21-19(22)26-17-6-2-15(3-7-17)12-23-11-1-9-20(13-23)10-8-18(25)24(14-20)16-4-5-16/h2-3,6-7,16,19H,1,4-5,8-14H2
• InChIKey: OAQFTTKRLLPYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{[4-(difluoromethoxy)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{[4-(difluoromethoxy)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[4-(difluoromethoxy)benzyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28143457
• LogD (pH = 7.4): 2.025203
• Log P: 3.189745
• 摩尔折射率: 95.2921 cm^3
• 极化性: 36.7688 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5