2-cyclopropyl-9-[3-(2,4-difluorophenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 362630
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1c(cc(cc1)F)F)CC2)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H26F2N2O2/c22-16-3-1-15(18(23)13-16)2-6-19(26)24-11-9-21(10-12-24)8-7-20(27)25(14-21)17-4-5-17/h1,3,13,17H,2,4-12,14H2
• InChIKey: BKDFIIAZKGPQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[3-(2,4-difluorophenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[3-(2,4-difluorophenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[3-(2,4-difluorophenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3314836
• LogD (pH = 7.4): 2.331484
• Log P: 2.331484
• 摩尔折射率: 98.3883 cm^3
• 极化性: 37.568157 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: 2.66
• LOG S: -4.22
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4