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

• ChemBase编号: 466269
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H22F2N2O2/c20-15-4-1-13(9-16(15)21)11-23-12-19(10-17(23)24)5-7-22(8-6-19)18(25)14-2-3-14/h1,4,9,14H,2-3,5-8,10-12H2
• InChIKey: BUBBZKCFACFACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(cyclopropylcarbonyl)-2-(3,4-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): 1.6467112
• LogD (pH = 7.4): 1.6467117
• Log P: 1.6467117
• 摩尔折射率: 89.265 cm^3
• 极化性: 33.908592 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: 1.73
• LOG S: -3.22
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3