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

• ChemBase编号: 569073
• 分子式: C19H24F2N2O2S
• 平均质量: 382.4678664
• 单一同位素质量: 382.15265546
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H24F2N2O2S/c1-26-10-5-17(24)23-9-7-19(13-23)6-2-8-22(18(19)25)12-14-3-4-15(20)16(21)11-14/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: ZOOJWBRZZTXJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-[3-(methylthio)propanoyl]-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): 2.436993
• LogD (pH = 7.4): 2.4369931
• Log P: 2.4369931
• 摩尔折射率: 98.9988 cm^3
• 极化性: 37.68395 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -4.04
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4