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

• ChemBase编号: 819185
• 分子式: C18H22F2N2O2S
• 平均质量: 368.4412864
• 单一同位素质量: 368.13700539
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H22F2N2O2S/c1-25-11-15(23)22-9-7-18(12-22)6-3-8-21(17(18)24)10-13-4-2-5-14(19)16(13)20/h2,4-5H,3,6-12H2,1H3
• InChIKey: LMRUFUAXOZGGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-[2-(methylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-[2-(methylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-[(methylthio)acetyl]-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): 1.9924242
• LogD (pH = 7.4): 1.9924245
• Log P: 1.9924245
• 摩尔折射率: 94.3978 cm^3
• 极化性: 35.859093 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: 1.89
• LOG S: -3.36
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3