7-[(3,4-difluorophenyl)methyl]-2-(ethanesulfonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 504854
• 分子式: C17H22F2N2O3S
• 平均质量: 372.4299864
• 单一同位素质量: 372.13192001
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N2O3S/c1-2-25(23,24)21-9-7-17(12-21)6-3-8-20(16(17)22)11-13-4-5-14(18)15(19)10-13/h4-5,10H,2-3,6-9,11-12H2,1H3
• InChIKey: WPJKMBPZYAGBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(ethanesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(ethanesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(ethylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3828857
• LogD (pH = 7.4): 1.3828858
• Log P: 1.3828858
• 摩尔折射率: 90.391 cm^3
• 极化性: 35.128048 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.1
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2