2-cyclopropanecarbonyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 580544
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F)C1CC1
• InChI: InChI=1S/C19H22F2N2O2/c20-15-4-1-3-14(16(15)21)11-22-9-2-7-19(18(22)25)8-10-23(12-19)17(24)13-5-6-13/h1,3-4,13H,2,5-12H2
• InChIKey: VJHAGSXEZYQUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopropanecarbonyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopropylcarbonyl)-7-(2,3-difluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1586456
• LogD (pH = 7.4): 2.158646
• Log P: 2.158646
• 摩尔折射率: 89.3168 cm^3
• 极化性: 33.90845 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: 1.22
• LOG S: -3.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3