8-(2,4-difluorobenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 649824
• 分子式: C22H22F2N2O2
• 平均质量: 384.4190864
• 单一同位素质量: 384.16493439
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)c1c(cc(cc1)F)F)CC2)C
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C22H22F2N2O2/c1-25-20(27)18(15-5-3-2-4-6-15)14-22(25)9-11-26(12-10-22)21(28)17-8-7-16(23)13-19(17)24/h2-8,13,18H,9-12,14H2,1H3
• InChIKey: VBRAUIXQZVBSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-difluorobenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,4-difluorobenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,4-difluorobenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6379044
• LogD (pH = 7.4): 2.6379044
• Log P: 2.6379044
• 摩尔折射率: 102.5393 cm^3
• 极化性: 38.443256 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.61
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2